(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid

C13H15NO3 — CID 78972886

IUPAC(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
SMILESCc1cccc(C=CC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-9-4-3-5-11(8-9)6-7-12(15)14-10(2)13(16)17/h3-8,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLNCJNJCUFFKEKQ-SNVBAGLBSA-N
MW233.27 g/mol
LogP1.60
Rot. Bonds4

About (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid

(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid (PubChem CID 78972886) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
PubChem CID78972886
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
SMILESCc1cccc(C=CC(=O)N[C@H](C)C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-9-4-3-5-11(8-9)6-7-12(15)14-10(2)13(16)17/h3-8,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyLNCJNJCUFFKEKQ-SNVBAGLBSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.60
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

N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830
N-(1-hydroxy-4-methylpentan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 61246342
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(E)-3-(3-methylphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]prop-2-enamide
CID 58516502
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid (CID 78972886) is (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid is Cc1cccc(C=CC(=O)N[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid?
The InChIKey is LNCJNJCUFFKEKQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-4-3-5-11(8-9)6-7-12(15)14-10(2)13(16)17/h3-8,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid?
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 78972886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).