(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid

C19H28N2O5S — CID 9291692

IUPAC(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-13(2)17(19(23)24)20-18(22)14-8-7-11-16(12-14)27(25,26)21(3)15-9-5-4-6-10-15/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyMFVINMQVJAOSAM-KRWDZBQOSA-N
MW396.51 g/mol
LogP2.48
Rot. Bonds7

About (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 9291692) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID9291692
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-13(2)17(19(23)24)20-18(22)14-8-7-11-16(12-14)27(25,26)21(3)15-9-5-4-6-10-15/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyMFVINMQVJAOSAM-KRWDZBQOSA-N
XLogP2.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 25489125
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-2-methylpropanoic acid
CID 120687513
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
CID 9402257
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[cyclohexyl(methyl)sulfamoyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120653199
3-[cyclohexyl(methyl)sulfamoyl]-N-ethoxybenzamide
CID 43048017
N-(4-chlorophenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 2666126
(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 155962509
4-[cyclohexyl(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55450487
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
N-(1-acetylazetidin-3-yl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 127392421
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid (CID 9291692) is (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is MFVINMQVJAOSAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13(2)17(19(23)24)20-18(22)14-8-7-11-16(12-14)27(25,26)21(3)15-9-5-4-6-10-15/h7-8,11-13,15,17H,4-6,9-10H2,1-3H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 9291692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).