2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid

C19H28N2O6S — CID 108731627

IUPAC2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-2-28(26,27)14-12-16(19(24)25)21-17(22)11-7-4-8-13-20-18(23)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyRWNABEYQPPPZOC-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.37
Rot. Bonds13

About 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid

2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid (PubChem CID 108731627) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
PubChem CID108731627
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)CCCCCNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-2-28(26,27)14-12-16(19(24)25)21-17(22)11-7-4-8-13-20-18(23)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyRWNABEYQPPPZOC-UHFFFAOYSA-N
XLogP1.37
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-[6-(2-hydroxypropylamino)-6-oxohexyl]benzamide
CID 110839352
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-[4-(1-aminohexan-2-ylamino)-4-oxobutyl]benzamide
CID 119668614
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid (CID 108731627) is 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)CCCCCNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid?
The InChIKey is RWNABEYQPPPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-2-28(26,27)14-12-16(19(24)25)21-17(22)11-7-4-8-13-20-18(23)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid?
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid has a molecular weight of 412.51 g/mol, XLogP of 1.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108731627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).