(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid

C16H22N2O6S — CID 119360553

IUPAC(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C16H22N2O6S/c1-9(2)14(16(20)21)17-15(19)10-4-7-12(24-3)13(8-10)25(22,23)18-11-5-6-11/h4,7-9,11,14,18H,5-6H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyRWXLMBBYBLIRTB-AWEZNQCLSA-N
MW370.43 g/mol
LogP0.97
Rot. Bonds8

About (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid (PubChem CID 119360553) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid
PubChem CID119360553
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C16H22N2O6S/c1-9(2)14(16(20)21)17-15(19)10-4-7-12(24-3)13(8-10)25(22,23)18-11-5-6-11/h4,7-9,11,14,18H,5-6H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyRWXLMBBYBLIRTB-AWEZNQCLSA-N
XLogP0.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]butanoic acid
CID 119223228
3-(cyclopropylsulfamoyl)-N-[(1R)-1-(furan-2-yl)ethyl]-4-methoxybenzamide
CID 9453559
cis-(1R,3S)-3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677585
3-(cyclopropylsulfamoyl)-4-methoxy-N-(1-pyridin-3-ylethyl)benzamide
CID 18163128
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
3-(cyclopentylsulfamoyl)-4-methoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 27739768
3-(cyclopropylsulfamoyl)-4-methoxy-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55619767
3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249130
N-(1-amino-4-methylpentan-2-yl)-3-(cyclopentylsulfamoyl)-4-methoxybenzamide;hydrochloride
CID 119586321
3-(cyclopentylsulfamoyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46530018
3-(cyclopropylsulfamoyl)-4-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119502368
3-(cyclopropylsulfamoyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 46554772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid (CID 119360553) is (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid is COc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is RWXLMBBYBLIRTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-9(2)14(16(20)21)17-15(19)10-4-7-12(24-3)13(8-10)25(22,23)18-11-5-6-11/h4,7-9,11,14,18H,5-6H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 370.43 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).