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(S, R, S) -AHPC-Boc

CAT: 0926-YHC18998-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-YHC18998-01Size:100 mg
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CAS Number
1448189-98-7
MDL Number
MFCD31692982
Smiles
CC1=C (SC=N1) C2=CC=C (C=C2) CNC (=O) C3CC (CN3C (=O) C (C (C) (C) C) NC (=O) OC (C) (C) C) O
Molecular Formula
C27H38N4O5S
Molecular Weight
530.7 g/mol
Controlled
No

Chemical Information

(S,R,S)-AHPC-Boc
CAS Number1448189-98-7
PubChem CID117727555
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC27H38N4O5S
Molecular Weight530.7
XLogP3.7
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity819
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H38N4O5S/c1-16-21(37-15-29-16)18-10-8-17(9-11-18)13-28-23(33)20-12-19(32)14-31(20)24(34)22(26(2,3)4)30-25(35)36-27(5,6)7/h8-11,15,19-20,22,32H,12-14H2,1-7H3,(H,28,33)(H,30,35)/t19-,20+,22-/m1/s1
InChIKey
PKNFPFFOAWITLF-RZUBCFFCSA-N
Chemical Structure
2D Structure
2D structure of (S,R,S)-AHPC-Boc
CAS: 1448189-98-7
CID: 117727555
Formula: C27H38N4O5S
MW: 530.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.7
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass530.25629150
Monoisotopic Mass530.25629150
Topological Polar Surface Area149 Ų
Heavy Atom Count37
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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