2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid

C13H16N2O3 — CID 57201244

IUPAC2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid
SMILESCC(=CCCNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(12(16)17)6-5-9-14-13(18)15-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNVJRJWXODNXLOH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid

2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid (PubChem CID 57201244) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid
PubChem CID57201244
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid
SMILESCC(=CCCNC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O3/c1-10(12(16)17)6-5-9-14-13(18)15-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNVJRJWXODNXLOH-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid (CID 57201244) is 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid is CC(=CCCNC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid?
The InChIKey is NVJRJWXODNXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(12(16)17)6-5-9-14-13(18)15-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid?
2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(phenylcarbamoylamino)pent-2-enoic acid is sourced from PubChem (CID 57201244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).