6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid

C17H19NO3 — CID 23092232

IUPAC6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/C#Cc1ccccc1
InChIInChI=1S/C17H19NO3/c19-16(18-14-8-2-5-13-17(20)21)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,7,9-10,12H,2,5,8,13-14H2,(H,18,19)(H,20,21)/b12-7+
InChIKeyQAERAUCIQWCEIW-KPKJPENVSA-N
MW285.34 g/mol
LogP2.36
Rot. Bonds7

About 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid

6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid (PubChem CID 23092232) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid
PubChem CID23092232
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/C#Cc1ccccc1
InChIInChI=1S/C17H19NO3/c19-16(18-14-8-2-5-13-17(20)21)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,7,9-10,12H,2,5,8,13-14H2,(H,18,19)(H,20,21)/b12-7+
InChIKeyQAERAUCIQWCEIW-KPKJPENVSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid (CID 23092232) is 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)/C=C/C#Cc1ccccc1.
What is the InChIKey of 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid?
The InChIKey is QAERAUCIQWCEIW-KPKJPENVSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(18-14-8-2-5-13-17(20)21)12-7-6-11-15-9-3-1-4-10-15/h1,3-4,7,9-10,12H,2,5,8,13-14H2,(H,18,19)(H,20,21)/b12-7+.
What are the key properties of 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid?
6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid is sourced from PubChem (CID 23092232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).