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

C17H18N2O6S — CID 24901475

IUPAC(2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)13-9-7-12(8-10-13)14-5-3-4-6-15(14)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySBMQNTYZCCRTHI-MRXNPFEDSA-N
MW378.41 g/mol
LogP2.65
Rot. Bonds7

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

(2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 24901475) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID24901475
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)13-9-7-12(8-10-13)14-5-3-4-6-15(14)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySBMQNTYZCCRTHI-MRXNPFEDSA-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

2-(4''-Amino-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10569743
3-Methyl-2-(4''-nitro-biphenyl-4-sulfonylamino)-butyric acid
CID 10833497
3-[(Mesitylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3477351
[1,1'-Biphenyl]-4-sulfonamide, N-(4-hydroxybutyl)-2'-nitro-
CID 11695987
Biphenylsulfonamide carboxylate, 4
CID 24901474
2-[(2-Nitro-benzyl)-(toluene-4-sulfonyl)-amino]-propionic acid
CID 44312248
methyl N-[(4'-nitro-1,1'-biphenyl-4-yl)sulfonyl]-L-valinate
CID 10069077
[1,1'-Biphenyl]-4-sulfonamide, N-(4-hydroxybutyl)-3'-nitro-
CID 11710042
N-(4-Nitrophenylsulfonyl)-L-phenylalanine
CID 7019161
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
2-[Benzenesulfonyl-(2-nitro-benzyl)-amino]-propionic acid
CID 44311981
2-[(4-Nitro-benzyl)-(toluene-4-sulfonyl)-amino]-propionic acid
CID 44364453

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid (CID 24901475) is (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is SBMQNTYZCCRTHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-11(2)16(17(20)21)18-26(24,25)13-9-7-12(8-10-13)14-5-3-4-6-15(14)19(22)23/h3-11,16,18H,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(2-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 (2R)-3-methyl-2-[[4-(2-nitrophenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 24901475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).