(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid

C11H14N2O7S — CID 107564888

IUPAC(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-2-3-8(11(15)16)12-21(19,20)7-4-5-10(14)9(6-7)13(17)18/h4-6,8,12,14H,2-3H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyDMNRKXJWSDRPEM-QMMMGPOBSA-N
MW318.31 g/mol
LogP0.83
Rot. Bonds7

About (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid

(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid (PubChem CID 107564888) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
PubChem CID107564888
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-2-3-8(11(15)16)12-21(19,20)7-4-5-10(14)9(6-7)13(17)18/h4-6,8,12,14H,2-3H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyDMNRKXJWSDRPEM-QMMMGPOBSA-N
XLogP0.83
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.83
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

(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
(2R)-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]butanoic acid
CID 82843747
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 43631170
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pentanoic acid
CID 104934811
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid (CID 107564888) is (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid?
The InChIKey is DMNRKXJWSDRPEM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-2-3-8(11(15)16)12-21(19,20)7-4-5-10(14)9(6-7)13(17)18/h4-6,8,12,14H,2-3H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid?
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 107564888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).