(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid

C9H10N2O4S — CID 13375100

IUPAC(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
SMILESN[C@H](CSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H10N2O4S/c10-6(9(12)13)5-16-8-4-2-1-3-7(8)11(14)15/h1-4,6H,5,10H2,(H,12,13)/t6-/m1/s1
InChIKeyNDZOOTLIHLSPMZ-ZCFIWIBFSA-N
MW242.26 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid

(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 13375100) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
PubChem CID13375100
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
SMILESN[C@H](CSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H10N2O4S/c10-6(9(12)13)5-16-8-4-2-1-3-7(8)11(14)15/h1-4,6H,5,10H2,(H,12,13)/t6-/m1/s1
InChIKeyNDZOOTLIHLSPMZ-ZCFIWIBFSA-N
XLogP1.10
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
2-amino-4-(2-nitrophenyl)sulfanylbutanamide
CID 55143582
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid (CID 13375100) is (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid is N[C@H](CSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is NDZOOTLIHLSPMZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10N2O4S/c10-6(9(12)13)5-16-8-4-2-1-3-7(8)11(14)15/h1-4,6H,5,10H2,(H,12,13)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid?
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 242.26 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 13375100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).