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

C14H17NO3 — CID 43387414

IUPAC2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccccc1C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-12(14(17)18)15-13(16)9-8-11-7-5-4-6-10(11)2/h4-9,12H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyQCFZMKMWJDKHAV-CMDGGOBGSA-N
MW247.29 g/mol
LogP1.99
Rot. Bonds5

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

2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43387414) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43387414
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1ccccc1C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-12(14(17)18)15-13(16)9-8-11-7-5-4-6-10(11)2/h4-9,12H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyQCFZMKMWJDKHAV-CMDGGOBGSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.99
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

(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43467710
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
CID 91099142
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43387414) is 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is QCFZMKMWJDKHAV-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-12(14(17)18)15-13(16)9-8-11-7-5-4-6-10(11)2/h4-9,12H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-8+.
What are the key properties of 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43387414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).