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

C16H21NO3 — CID 81064774

IUPAC3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1ccccc1C)CC(=O)O
InChIInChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)9-8-14-7-5-4-6-12(14)2/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyZEBQGTAMSRXNFQ-CMDGGOBGSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds7

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

3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 81064774) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
PubChem CID81064774
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)/C=C/c1ccccc1C)CC(=O)O
InChIInChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)9-8-14-7-5-4-6-12(14)2/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyZEBQGTAMSRXNFQ-CMDGGOBGSA-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

(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81066136
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81067004
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
(E)-3-(2-ethoxyphenyl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612707
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43467710
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid (CID 81064774) is 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)/C=C/c1ccccc1C)CC(=O)O.
What is the InChIKey of 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is ZEBQGTAMSRXNFQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-13(10-16(19)20)11-17-15(18)9-8-14-7-5-4-6-12(14)2/h4-9,13H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
3-[[[(E)-3-(2-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-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81064774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).