6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid

C19H30N2O5S — CID 101015973

IUPAC6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid
SMILESCCCCS(=O)(=O)NCCCCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-2-3-15-27(25,26)20-14-8-7-11-17(19(23)24)21-18(22)13-12-16-9-5-4-6-10-16/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyVHIAWLHPIXUYFU-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.08
Rot. Bonds14

About 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid

6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid (PubChem CID 101015973) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid
PubChem CID101015973
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid
SMILESCCCCS(=O)(=O)NCCCCC(NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C19H30N2O5S/c1-2-3-15-27(25,26)20-14-8-7-11-17(19(23)24)21-18(22)13-12-16-9-5-4-6-10-16/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,21,22)(H,23,24)
InChIKeyVHIAWLHPIXUYFU-UHFFFAOYSA-N
XLogP2.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-(butylsulfonylamino)-N-(3-phenylpropyl)acetamide
CID 112994808
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 101014987
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664

Frequently Asked Questions

What is the IUPAC name of 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid?
The IUPAC name of 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid (CID 101015973) is 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid.
What is the SMILES notation for 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid?
The canonical SMILES for 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid is CCCCS(=O)(=O)NCCCCC(NC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid?
The InChIKey is VHIAWLHPIXUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-2-3-15-27(25,26)20-14-8-7-11-17(19(23)24)21-18(22)13-12-16-9-5-4-6-10-16/h4-6,9-10,17,20H,2-3,7-8,11-15H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid?
6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid has a molecular weight of 398.53 g/mol, XLogP of 2.08, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylsulfonylamino)-2-(3-phenylpropanoylamino)hexanoic acid is sourced from PubChem (CID 101015973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).