(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid

C15H19N3O9S — CID 175750273

IUPAC(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H19N3O9S/c1-8(2)13(14(21)16-11(15(22)23)7-12(19)20)17-28(26,27)10-5-3-9(4-6-10)18(24)25/h3-6,8,11,13,17H,7H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1
InChIKeyZQYVGKBGWBMFHW-AAEUAGOBSA-N
MW417.40 g/mol
LogP-0.06
Rot. Bonds10

About (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid (PubChem CID 175750273) has the molecular formula C15H19N3O9S and a molecular weight of 417.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
PubChem CID175750273
Molecular FormulaC15H19N3O9S
Molecular Weight417.40 g/mol
Exact Mass417.08
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H19N3O9S/c1-8(2)13(14(21)16-11(15(22)23)7-12(19)20)17-28(26,27)10-5-3-9(4-6-10)18(24)25/h3-6,8,11,13,17H,7H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1
InChIKeyZQYVGKBGWBMFHW-AAEUAGOBSA-N
XLogP-0.06
TPSA193.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
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'}

Analyze (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 178167964
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 99651950
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
3-(4-fluorophenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl]amino]propanoic acid
CID 134540571
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid (CID 175750273) is (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid is CC(C)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid?
The InChIKey is ZQYVGKBGWBMFHW-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19N3O9S/c1-8(2)13(14(21)16-11(15(22)23)7-12(19)20)17-28(26,27)10-5-3-9(4-6-10)18(24)25/h3-6,8,11,13,17H,7H2,1-2H3,(H,16,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid has a molecular weight of 417.40 g/mol, XLogP of -0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 175750273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).