(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid

C13H15NO3 — CID 141058910

IUPAC(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESC=CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-3-12(15)14(2)11(13(16)17)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,16,17)/t11-/m0/s1
InChIKeyQUFKVMSADLMLMY-NSHDSACASA-N
MW233.27 g/mol
LogP1.33
Rot. Bonds5

About (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid

(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid (PubChem CID 141058910) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
PubChem CID141058910
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
SMILESC=CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-3-12(15)14(2)11(13(16)17)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,16,17)/t11-/m0/s1
InChIKeyQUFKVMSADLMLMY-NSHDSACASA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.33
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

2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
CID 132528630
(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 176549351
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
CID 160513351
CID 160513351
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid (CID 141058910) is (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid is C=CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid?
The InChIKey is QUFKVMSADLMLMY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-12(15)14(2)11(13(16)17)9-10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 141058910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).