(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid

C12H14N2O6S — CID 104964356

IUPAC(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-7(15)11(12(17)18)13-10(16)6-21-9-4-2-8(3-5-9)14(19)20/h2-5,7,11,15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyKCJPPKOGUVJAFZ-HQJQHLMTSA-N
MW314.32 g/mol
LogP0.64
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 104964356) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID104964356
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-7(15)11(12(17)18)13-10(16)6-21-9-4-2-8(3-5-9)14(19)20/h2-5,7,11,15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,11+/m1/s1
InChIKeyKCJPPKOGUVJAFZ-HQJQHLMTSA-N
XLogP0.64
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid (CID 104964356) is (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is KCJPPKOGUVJAFZ-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7(15)11(12(17)18)13-10(16)6-21-9-4-2-8(3-5-9)14(19)20/h2-5,7,11,15H,6H2,1H3,(H,13,16)(H,17,18)/t7-,11+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 104964356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).