N-Acetyl-1-Nitrosotryptophan

CAT: 1596-AR-T06151-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T06151-01Size:10 Units

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CAS Number

53602-74-7

Synonyms

N-Acetyl-1-nitrosotryptophan

Molecular Formula

C13H13N3O4

Molecular Weight

275.26

API Name

Tryptophan

Chemical Information

N-acetyl-N'-nitrosotryptophan

RN given refers to DL-isomer; structure given in first source

CAS Number	53602-74-7
PubChem CID	148647
IUPAC Name	(2S)-2-[acetyl(nitroso)amino]-3-(1H-indol-3-yl)propanoic acid
Molecular Formula	C13H13N3O4
Molecular Weight	275.26
XLogP	1.4
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	401

SMILES

CC(=O)N([C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N=O

InChI

InChI=1S/C13H13N3O4/c1-8(17)16(15-20)12(13(18)19)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,18,19)/t12-/m0/s1

InChIKey

QGCFCYSWAISKFH-LBPRGKRZSA-N

Chemical Structure

2D Structure

CAS: 53602-74-7

CID: 148647

Formula: C13H13N3O4

MW: 275.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	275.26
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	275.09060590
Monoisotopic Mass	275.09060590
Topological Polar Surface Area	103 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	401
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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