4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid

C16H21NO3 — CID 82009524

IUPAC4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1ccccc1/C=C/C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C16H21NO3/c1-12(7-10-16(19)20)11-17-15(18)9-8-14-6-4-3-5-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyUOOXGKBZWYKION-CMDGGOBGSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds7

About 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid

4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 82009524) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID82009524
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCc1ccccc1/C=C/C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C16H21NO3/c1-12(7-10-16(19)20)11-17-15(18)9-8-14-6-4-3-5-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyUOOXGKBZWYKION-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

4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
5-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010450
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
5-[(2-fluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82682663
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid (CID 82009524) is 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid is Cc1ccccc1/C=C/C(=O)NCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is UOOXGKBZWYKION-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(7-10-16(19)20)11-17-15(18)9-8-14-6-4-3-5-13(14)2/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid?
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]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 4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 82009524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).