(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid

C16H24N2O5S — CID 119359662

IUPAC(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O5S/c1-10(2)9-17-24(22,23)13-7-5-12(6-8-13)15(19)18-14(11(3)4)16(20)21/h5-8,10-11,14,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeySMXFBGLOYYJDCI-AWEZNQCLSA-N
MW356.44 g/mol
LogP1.46
Rot. Bonds8

About (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid (PubChem CID 119359662) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
PubChem CID119359662
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
SMILESCC(C)CNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O5S/c1-10(2)9-17-24(22,23)13-7-5-12(6-8-13)15(19)18-14(11(3)4)16(20)21/h5-8,10-11,14,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeySMXFBGLOYYJDCI-AWEZNQCLSA-N
XLogP1.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119361067
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
N-benzyl-4-(2-methylpropylsulfamoyl)benzamide
CID 109058915
N-(2-aminoethyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 119384028
N-(2-amino-2-phenylethyl)-4-(2-methylpropylsulfamoyl)benzamide;hydrochloride
CID 119528684
3-methyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119170436
(2R)-2-[[4-(ethylsulfamoyl)benzoyl]amino]-4-methylpentanoic acid
CID 119364417
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241930
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
CID 81067194
N-(4-ethylphenyl)-4-(2-methylpropylsulfamoyl)benzamide
CID 109058950
4-(2-methylpropylsulfamoyl)-N-(2-propan-2-ylphenyl)benzamide
CID 109058952

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid (CID 119359662) is (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid is CC(C)CNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid?
The InChIKey is SMXFBGLOYYJDCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-10(2)9-17-24(22,23)13-7-5-12(6-8-13)15(19)18-14(11(3)4)16(20)21/h5-8,10-11,14,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).