(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid

C14H20N2O5S — CID 119418115

IUPAC(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-4-9(2)12(14(18)19)16-22(20,21)11-7-5-10(6-8-11)13(17)15-3/h5-9,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1
InChIKeyPDTLDBGDCLSAKI-CABZTGNLSA-N
MW328.39 g/mol
LogP0.82
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid

(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid (PubChem CID 119418115) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
PubChem CID119418115
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-4-9(2)12(14(18)19)16-22(20,21)11-7-5-10(6-8-11)13(17)15-3/h5-9,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1
InChIKeyPDTLDBGDCLSAKI-CABZTGNLSA-N
XLogP0.82
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
N-methyl-4-[[(1R)-1-phenylethyl]sulfamoyl]benzamide
CID 27299317
4-(1-hydroxypentan-3-ylsulfamoyl)-N-methylbenzamide
CID 115755168
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
2-[[4-(butan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119224939
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid (CID 119418115) is (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid?
The InChIKey is PDTLDBGDCLSAKI-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-9(2)12(14(18)19)16-22(20,21)11-7-5-10(6-8-11)13(17)15-3/h5-9,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 119418115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).