PSMA precursor-1

CAT: 0804-HY-168757-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-168757-01Size:1 mg

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Description

PSMA precursor-1 is a precursor in the synthesis of prostate-specific membrane antigen (PSMA) ligands and fluorescent probes that have been used in the detection of PSMA in LNCaP and PC3 cells[1].

CAS Number

1423622-48-3

UNSPSC

12352211

Target

PSMA

Related Pathways

Immunology/Inflammation

Field of Research

Cancer

Smiles

OC(C=C1)=CC=C1C[C@@H](C(OC(C)(C)C)=O)NC(N[C@H](C(OC(C)(C)C)=O)CCC(OC(C)(C)C)=O)=O

Molecular Formula

C27H42N2O8

Molecular Weight

522.63

References & Citations

[1]Sengupta S, et al. Tyrosine-based asymmetric urea ligand for prostate carcinoma: Tuning biological efficacy through in silico studies. Bioorg Chem. 2019 Oct;91:103154.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

PSMA precursor-1

CAS Number	1423622-48-3
PubChem CID	172677362
IUPAC Name	ditert-butyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]pentanedioate
Molecular Formula	C27H42N2O8
Molecular Weight	522.6
XLogP	4
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	15
Heavy Atom Count	37
Formal Charge	0
Complexity	784

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H42N2O8/c1-25(2,3)35-21(31)15-14-19(22(32)36-26(4,5)6)28-24(34)29-20(23(33)37-27(7,8)9)16-17-10-12-18(30)13-11-17/h10-13,19-20,30H,14-16H2,1-9H3,(H2,28,29,34)/t19-,20-/m0/s1

InChIKey

YFYCFFLFRXXOKK-PMACEKPBSA-N

Chemical Structure

2D Structure

CAS: 1423622-48-3

CID: 172677362

Formula: C27H42N2O8

MW: 522.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	522.6
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	15
Exact Mass	522.29411630
Monoisotopic Mass	522.29411630
Topological Polar Surface Area	140 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	784
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-P10781-01	PSMA-D5
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HY-155483-01	PSMA-BCH
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Chemical Information

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