(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid

C17H18N2O6S — CID 10833497

IUPAC(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)15-9-5-13(6-10-15)12-3-7-14(8-4-12)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyPLCPLXITTDSMSK-INIZCTEOSA-N
MW378.41 g/mol
LogP2.65
Rot. Bonds7

About (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 10833497) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID10833497
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)15-9-5-13(6-10-15)12-3-7-14(8-4-12)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyPLCPLXITTDSMSK-INIZCTEOSA-N
XLogP2.65
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid (CID 10833497) is (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is PLCPLXITTDSMSK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)15-9-5-13(6-10-15)12-3-7-14(8-4-12)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 10833497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).