4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid

C12H14N2O6S — CID 61243473

IUPAC4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NC(CCO)C(=O)O
InChIInChI=1S/C12H14N2O6S/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18)
InChIKeyBOGNWKIWUWOCHR-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.64
Rot. Bonds8

About 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid

4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 61243473) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID61243473
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NC(CCO)C(=O)O
InChIInChI=1S/C12H14N2O6S/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18)
InChIKeyBOGNWKIWUWOCHR-UHFFFAOYSA-N
XLogP0.64
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
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

(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 107822565
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-hydroxy-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanamide
CID 106165597
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 166317775
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid (CID 61243473) is 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid is O=C(CSc1ccc([N+](=O)[O-])cc1)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is BOGNWKIWUWOCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18).
What are the key properties of 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid?
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 61243473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).