(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid

C14H17NO3 — CID 94888525

IUPAC(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
SMILESC=CCCC(=O)NC[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-3-9-13(16)15-10-12(14(17)18)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyKKHYSZFOAHJKAC-LBPRGKRZSA-N
MW247.29 g/mol
LogP1.94
Rot. Bonds7

About (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid

(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid (PubChem CID 94888525) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
PubChem CID94888525
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
SMILESC=CCCC(=O)NC[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-3-9-13(16)15-10-12(14(17)18)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyKKHYSZFOAHJKAC-LBPRGKRZSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.94
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

3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-(6-aminohexanoylamino)-2-phenylpropanoic acid
CID 62883152
(2S)-2-phenylhex-5-enoic acid
CID 92982258
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 119254555
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515
2-phenyl-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 62884026
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
N-[2-(2-fluorophenyl)-2-hydroxyethyl]pent-4-enamide
CID 111566124

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid (CID 94888525) is (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid is C=CCCC(=O)NC[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid?
The InChIKey is KKHYSZFOAHJKAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-9-13(16)15-10-12(14(17)18)11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid?
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 94888525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).