3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid

C16H21NO3 — CID 81066136

IUPAC3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1cccc(C)c1)CC(=O)O
InChIInChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)8-7-14-6-4-5-12(2)9-14/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyTXCYQBOLGMJACP-BQYQJAHWSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds7

About 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid

3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 81066136) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
PubChem CID81066136
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1cccc(C)c1)CC(=O)O
InChIInChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)8-7-14-6-4-5-12(2)9-14/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyTXCYQBOLGMJACP-BQYQJAHWSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81067004
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81066467
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
CID 103713336

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid (CID 81066136) is 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)/C=C/c1cccc(C)c1)CC(=O)O.
What is the InChIKey of 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is TXCYQBOLGMJACP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)8-7-14-6-4-5-12(2)9-14/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81066136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).