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

C18H26N2O6S — CID 25489125

IUPAC(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-12(21)16(18(23)24)19-17(22)13-7-6-10-15(11-13)27(25,26)20(2)14-8-4-3-5-9-14/h6-7,10-12,14,16,21H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t12-,16-/m0/s1
InChIKeyZNYBBFSCYGWCGR-LRDDRELGSA-N
MW398.48 g/mol
LogP1.20
Rot. Bonds7

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

(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid (PubChem CID 25489125) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
PubChem CID25489125
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-12(21)16(18(23)24)19-17(22)13-7-6-10-15(11-13)27(25,26)20(2)14-8-4-3-5-9-14/h6-7,10-12,14,16,21H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t12-,16-/m0/s1
InChIKeyZNYBBFSCYGWCGR-LRDDRELGSA-N
XLogP1.20
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
CID 9291692
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
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
N-(4-chlorophenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 2666126
N-(1-acetylazetidin-3-yl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 127392421
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
3-(1-aminoethyl)-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43267394

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid (CID 25489125) is (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid is C[C@H](O)[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZNYBBFSCYGWCGR-LRDDRELGSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-12(21)16(18(23)24)19-17(22)13-7-6-10-15(11-13)27(25,26)20(2)14-8-4-3-5-9-14/h6-7,10-12,14,16,21H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid?
(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 25489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).