(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate

C11H11N4O5S- — CID 9442587

IUPAC(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
SMILESCC(=O)N[C@H](CS/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7(16)12-10(11(17)18)6-21-14-13-8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,12,16)(H,17,18)/p-1/b14-13+/t10-/m1/s1
InChIKeyGRSSAOOZRGUMFE-WBNXYMAISA-M
MW311.30 g/mol
LogP0.58
Rot. Bonds7

About (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate

(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate (PubChem CID 9442587) has the molecular formula C11H11N4O5S- and a molecular weight of 311.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
PubChem CID9442587
Molecular FormulaC11H11N4O5S-
Molecular Weight311.30 g/mol
Exact Mass311.05
IUPAC Name(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
SMILESCC(=O)N[C@H](CS/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C11H12N4O5S/c1-7(16)12-10(11(17)18)6-21-14-13-8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,12,16)(H,17,18)/p-1/b14-13+/t10-/m1/s1
InChIKeyGRSSAOOZRGUMFE-WBNXYMAISA-M
XLogP0.58
TPSA137.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
CID 4686080
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
methyl-(4-nitrophenyl)diazene
CID 20760343
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate?
The IUPAC name of (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate (CID 9442587) is (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate.
What is the SMILES notation for (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate?
The canonical SMILES for (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate is CC(=O)N[C@H](CS/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate?
The InChIKey is GRSSAOOZRGUMFE-WBNXYMAISA-M. The full InChI is InChI=1S/C11H12N4O5S/c1-7(16)12-10(11(17)18)6-21-14-13-8-2-4-9(5-3-8)15(19)20/h2-5,10H,6H2,1H3,(H,12,16)(H,17,18)/p-1/b14-13+/t10-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate?
(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate has a molecular weight of 311.30 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate is sourced from PubChem (CID 9442587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).