(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid

C15H14N2O6S — CID 140979684

IUPAC(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
SMILESO=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])C(O)c1ccc(O)cc1
InChIInChI=1S/C15H14N2O6S/c18-10-7-5-9(6-8-10)14(19)13(15(20)21)16-24-12-4-2-1-3-11(12)17(22)23/h1-8,13-14,16,18-19H,(H,20,21)/t13-,14?/m0/s1
InChIKeyGNWARYPUBFUVHH-LSLKUGRBSA-N
MW350.35 g/mol
LogP2.08
Rot. Bonds7

About (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid

(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid (PubChem CID 140979684) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
PubChem CID140979684
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
SMILESO=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])C(O)c1ccc(O)cc1
InChIInChI=1S/C15H14N2O6S/c18-10-7-5-9(6-8-10)14(19)13(15(20)21)16-24-12-4-2-1-3-11(12)17(22)23/h1-8,13-14,16,18-19H,(H,20,21)/t13-,14?/m0/s1
InChIKeyGNWARYPUBFUVHH-LSLKUGRBSA-N
XLogP2.08
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
CID 144522687

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid (CID 140979684) is (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid is O=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])C(O)c1ccc(O)cc1.
What is the InChIKey of (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
The InChIKey is GNWARYPUBFUVHH-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-10-7-5-9(6-8-10)14(19)13(15(20)21)16-24-12-4-2-1-3-11(12)17(22)23/h1-8,13-14,16,18-19H,(H,20,21)/t13-,14?/m0/s1.
What are the key properties of (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid?
(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid has a molecular weight of 350.35 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid is sourced from PubChem (CID 140979684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).