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

C15H19NO3 — CID 55008257

IUPAC2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(/C=C/C(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16(3)10-12(2)15(18)19/h4-9,12H,10H2,1-3H3,(H,18,19)/b8-7+
InChIKeyBSJVYDAFRCBRNR-BQYQJAHWSA-N
MW261.32 g/mol
LogP2.19
Rot. Bonds5

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

2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 55008257) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID55008257
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCc1cccc(/C=C/C(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16(3)10-12(2)15(18)19/h4-9,12H,10H2,1-3H3,(H,18,19)/b8-7+
InChIKeyBSJVYDAFRCBRNR-BQYQJAHWSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.19
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-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
N-methyl-3-(3-methylphenyl)-N-[2-(2H-tetrazol-5-yl)propyl]prop-2-enamide
CID 127265730
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
(E)-N-(5-hydroxypentyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 107202427
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
CID 105444865
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid (CID 55008257) is 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid is Cc1cccc(/C=C/C(=O)N(C)CC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is BSJVYDAFRCBRNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-5-4-6-13(9-11)7-8-14(17)16(3)10-12(2)15(18)19/h4-9,12H,10H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 55008257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).