(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid

C13H15NO3 — CID 79024008

IUPAC(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-11(13(16)17)14-12(15)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyFJOUAHWPPHVSSF-LLVKDONJSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds5

About (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid

(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid (PubChem CID 79024008) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
PubChem CID79024008
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-11(13(16)17)14-12(15)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyFJOUAHWPPHVSSF-LLVKDONJSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
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

2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
CID 90871218
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid?
The IUPAC name of (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid (CID 79024008) is (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid?
The canonical SMILES for (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid is CC[C@@H](NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid?
The InChIKey is FJOUAHWPPHVSSF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-11(13(16)17)14-12(15)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid?
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-phenylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 79024008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).