2-(pent-4-enoylamino)-2-phenylpropanoic acid

C14H17NO3 — CID 62679681

IUPAC2-(pent-4-enoylamino)-2-phenylpropanoic acid
SMILESC=CCCC(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-4-10-12(16)15-14(2,13(17)18)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3,(H,15,16)(H,17,18)
InChIKeyHCJMLOPEBHXTFA-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.07
Rot. Bonds6

About 2-(pent-4-enoylamino)-2-phenylpropanoic acid

2-(pent-4-enoylamino)-2-phenylpropanoic acid (PubChem CID 62679681) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(pent-4-enoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(pent-4-enoylamino)-2-phenylpropanoic acid
PubChem CID62679681
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(pent-4-enoylamino)-2-phenylpropanoic acid
SMILESC=CCCC(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-4-10-12(16)15-14(2,13(17)18)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3,(H,15,16)(H,17,18)
InChIKeyHCJMLOPEBHXTFA-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
2-[bis(prop-2-enyl)carbamoylamino]-2-phenylpropanoic acid
CID 62489576
2-[[2-(methylamino)acetyl]amino]-2-phenylpropanoic acid
CID 55078720
2-phenyl-2-(3-propoxypropanoylamino)propanoic acid
CID 62717159
2-methyl-2-(pent-4-enoylamino)propanoic acid
CID 62680056
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 55078201
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-phenylpropanoic acid
CID 115949251
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
(2S)-2-(carbamoylamino)-2-phenylpropanoic acid
CID 94456492
2-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 62488883
2-[(2-cyclopentylacetyl)amino]-2-phenylpropanoic acid
CID 62487480
(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539

Frequently Asked Questions

What is the IUPAC name of 2-(pent-4-enoylamino)-2-phenylpropanoic acid?
The IUPAC name of 2-(pent-4-enoylamino)-2-phenylpropanoic acid (CID 62679681) is 2-(pent-4-enoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(pent-4-enoylamino)-2-phenylpropanoic acid?
The canonical SMILES for 2-(pent-4-enoylamino)-2-phenylpropanoic acid is C=CCCC(=O)NC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(pent-4-enoylamino)-2-phenylpropanoic acid?
The InChIKey is HCJMLOPEBHXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-10-12(16)15-14(2,13(17)18)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(pent-4-enoylamino)-2-phenylpropanoic acid?
2-(pent-4-enoylamino)-2-phenylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-4-enoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 62679681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).