(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate

C15H13N2O5S- — CID 6945385

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
SMILESO=C([O-])[C@@H](Cc1ccc(O)cc1)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22/h1-8,12,16,18H,9H2,(H,19,20)/p-1/t12-/m1/s1
InChIKeyVICFQGTUBSTZHS-GFCCVEGCSA-M
MW333.35 g/mol
LogP1.26
Rot. Bonds7

About (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate

(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate (PubChem CID 6945385) has the molecular formula C15H13N2O5S- and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
PubChem CID6945385
Molecular FormulaC15H13N2O5S-
Molecular Weight333.35 g/mol
Exact Mass333.06
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
SMILESO=C([O-])[C@@H](Cc1ccc(O)cc1)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22/h1-8,12,16,18H,9H2,(H,19,20)/p-1/t12-/m1/s1
InChIKeyVICFQGTUBSTZHS-GFCCVEGCSA-M
XLogP1.26
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
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

(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
CID 165343510
(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 140979684
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(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
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
4-[(2-nitroanilino)methyl]phenol
CID 43425831

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate (CID 6945385) is (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate is O=C([O-])[C@@H](Cc1ccc(O)cc1)NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate?
The InChIKey is VICFQGTUBSTZHS-GFCCVEGCSA-M. The full InChI is InChI=1S/C15H14N2O5S/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22/h1-8,12,16,18H,9H2,(H,19,20)/p-1/t12-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate?
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate has a molecular weight of 333.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate is sourced from PubChem (CID 6945385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).