(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid

C18H27NO6S — CID 172838637

IUPAC(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid
SMILESCCCC(CO)C(C(=O)N[C@@H](CC)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO6S/c1-4-6-13(11-20)16(17(21)19-15(5-2)18(22)23)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,20H,4-6,11H2,1-3H3,(H,19,21)(H,22,23)/t13?,15-,16?/m0/s1
InChIKeyWMLLWDBUNANYDN-SIWZUTFBSA-N
MW385.48 g/mol
LogP1.53
Rot. Bonds10

About (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid

(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid (PubChem CID 172838637) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid
PubChem CID172838637
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid
SMILESCCCC(CO)C(C(=O)N[C@@H](CC)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO6S/c1-4-6-13(11-20)16(17(21)19-15(5-2)18(22)23)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,20H,4-6,11H2,1-3H3,(H,19,21)(H,22,23)/t13?,15-,16?/m0/s1
InChIKeyWMLLWDBUNANYDN-SIWZUTFBSA-N
XLogP1.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid (CID 172838637) is (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid is CCCC(CO)C(C(=O)N[C@@H](CC)C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid?
The InChIKey is WMLLWDBUNANYDN-SIWZUTFBSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-4-6-13(11-20)16(17(21)19-15(5-2)18(22)23)26(24,25)14-9-7-12(3)8-10-14/h7-10,13,15-16,20H,4-6,11H2,1-3H3,(H,19,21)(H,22,23)/t13?,15-,16?/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid?
(2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid has a molecular weight of 385.48 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-(hydroxymethyl)-2-(4-methylphenyl)sulfonylhexanoyl]amino]butanoic acid is sourced from PubChem (CID 172838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).