3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

C14H17NO3 — CID 6078411

IUPAC3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyFIBISCWLRUUASW-CMDGGOBGSA-N
MW247.29 g/mol
LogP1.93
Rot. Bonds5

About 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (PubChem CID 6078411) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
PubChem CID6078411
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyFIBISCWLRUUASW-CMDGGOBGSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.93
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

(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (CID 6078411) is 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is CC(C)C(NC(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The InChIKey is FIBISCWLRUUASW-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-10,13H,1-2H3,(H,15,16)(H,17,18)/b9-8+.
What are the key properties of 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 6078411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).