6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid

C22H24N2O4 — CID 3143045

IUPAC6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyIPBZKTMLUNGVIT-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.22
Rot. Bonds10

About 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid

6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid (PubChem CID 3143045) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
PubChem CID3143045
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyIPBZKTMLUNGVIT-UHFFFAOYSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2887539

Frequently Asked Questions

What is the IUPAC name of 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid (CID 3143045) is 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid?
The InChIKey is IPBZKTMLUNGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid?
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid is sourced from PubChem (CID 3143045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).