(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid

C15H14N2O4S — CID 91873682

IUPAC(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1Sc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H14N2O4S/c16-11(15(18)19)9-10-5-1-3-7-13(10)22-14-8-4-2-6-12(14)17(20)21/h1-8,11H,9,16H2,(H,18,19)/t11-/m0/s1
InChIKeyHVQFHIZSYXHWGZ-NSHDSACASA-N
MW318.35 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid

(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid (PubChem CID 91873682) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
PubChem CID91873682
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
SMILESN[C@@H](Cc1ccccc1Sc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H14N2O4S/c16-11(15(18)19)9-10-5-1-3-7-13(10)22-14-8-4-2-6-12(14)17(20)21/h1-8,11H,9,16H2,(H,18,19)/t11-/m0/s1
InChIKeyHVQFHIZSYXHWGZ-NSHDSACASA-N
XLogP2.70
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.70
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

(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
CID 87131182
2-amino-3-[5-(2-nitrophenyl)furan-2-yl]propanoic acid
CID 170879545
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid (CID 91873682) is (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid is N[C@@H](Cc1ccccc1Sc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid?
The InChIKey is HVQFHIZSYXHWGZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H14N2O4S/c16-11(15(18)19)9-10-5-1-3-7-13(10)22-14-8-4-2-6-12(14)17(20)21/h1-8,11H,9,16H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid?
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.70, 6 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-(2-nitrophenyl)sulfanylphenyl]propanoic acid is sourced from PubChem (CID 91873682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).