4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid

C15H19NO3 — CID 77020437

IUPAC4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
SMILESCc1ccccc1C=CC(=O)NC(C)CCC(=O)O
InChIInChI=1S/C15H19NO3/c1-11-5-3-4-6-13(11)8-9-14(17)16-12(2)7-10-15(18)19/h3-6,8-9,12H,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCGWCXNRABFZZCY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.38
Rot. Bonds6

About 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid

4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid (PubChem CID 77020437) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
PubChem CID77020437
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
SMILESCc1ccccc1C=CC(=O)NC(C)CCC(=O)O
InChIInChI=1S/C15H19NO3/c1-11-5-3-4-6-13(11)8-9-14(17)16-12(2)7-10-15(18)19/h3-6,8-9,12H,7,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCGWCXNRABFZZCY-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.38
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

4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
4-[3-(2-nitrophenyl)prop-2-enoylamino]pentanoic acid
CID 77020458
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43467710
3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
CID 60825848
4-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]pentanoic acid
CID 77020455
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
CID 91099142
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
(E)-3-hydroxy-5-(2-methylphenyl)pent-4-enoic acid
CID 22261798

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid (CID 77020437) is 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid is Cc1ccccc1C=CC(=O)NC(C)CCC(=O)O.
What is the InChIKey of 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid?
The InChIKey is CGWCXNRABFZZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-5-3-4-6-13(11)8-9-14(17)16-12(2)7-10-15(18)19/h3-6,8-9,12H,7,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid?
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 77020437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).