(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid

C15H14N2O5S — CID 40539757

IUPAC(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C15H14N2O5S/c18-14(10-6-2-1-3-7-10)13(15(19)20)16-23-12-9-5-4-8-11(12)17(21)22/h1-9,13-14,16,18H,(H,19,20)/t13-,14-/m0/s1
InChIKeyWOGPKKBNXSJHGZ-KBPBESRZSA-N
MW334.35 g/mol
LogP2.38
Rot. Bonds7

About (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid

(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid (PubChem CID 40539757) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
PubChem CID40539757
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C15H14N2O5S/c18-14(10-6-2-1-3-7-10)13(15(19)20)16-23-12-9-5-4-8-11(12)17(21)22/h1-9,13-14,16,18H,(H,19,20)/t13-,14-/m0/s1
InChIKeyWOGPKKBNXSJHGZ-KBPBESRZSA-N
XLogP2.38
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.38
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 140979684
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(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
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid (CID 40539757) is (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid is O=C(O)[C@@H](NSc1ccccc1[N+](=O)[O-])[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid?
The InChIKey is WOGPKKBNXSJHGZ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-14(10-6-2-1-3-7-10)13(15(19)20)16-23-12-9-5-4-8-11(12)17(21)22/h1-9,13-14,16,18H,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid?
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid has a molecular weight of 334.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 40539757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).