4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid

C17H23NO3 — CID 60825848

IUPAC4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
SMILESCc1ccccc1/C=C/C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H23NO3/c1-13(2)18(12-6-9-17(20)21)16(19)11-10-15-8-5-4-7-14(15)3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,20,21)/b11-10+
InChIKeyXCSKOXLNNQPMFL-ZHACJKMWSA-N
MW289.38 g/mol
LogP3.11
Rot. Bonds7

About 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid

4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid (PubChem CID 60825848) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
PubChem CID60825848
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
SMILESCc1ccccc1/C=C/C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H23NO3/c1-13(2)18(12-6-9-17(20)21)16(19)11-10-15-8-5-4-7-14(15)3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,20,21)/b11-10+
InChIKeyXCSKOXLNNQPMFL-ZHACJKMWSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830744
4-[propan-2-yl-[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 60825706
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
(Z)-5-(2-methylphenyl)pent-4-enoic acid
CID 124649897
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
4-methyl-5-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 82009524
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid (CID 60825848) is 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid is Cc1ccccc1/C=C/C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid?
The InChIKey is XCSKOXLNNQPMFL-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)18(12-6-9-17(20)21)16(19)11-10-15-8-5-4-7-14(15)3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,20,21)/b11-10+.
What are the key properties of 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid?
4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).