(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid

C13H16N2O3 — CID 155579014

IUPAC(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-9(7-11(14)13(17)18)12(16)15-8-10-5-3-2-4-6-10/h2-6,11H,1,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyGGFFEIUJQYIVQG-NSHDSACASA-N
MW248.28 g/mol
LogP0.66
Rot. Bonds6

About (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid

(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid (PubChem CID 155579014) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid
PubChem CID155579014
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16N2O3/c1-9(7-11(14)13(17)18)12(16)15-8-10-5-3-2-4-6-10/h2-6,11H,1,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyGGFFEIUJQYIVQG-NSHDSACASA-N
XLogP0.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid?
The IUPAC name of (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid (CID 155579014) is (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid is C=C(C[C@H](N)C(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid?
The InChIKey is GGFFEIUJQYIVQG-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(7-11(14)13(17)18)12(16)15-8-10-5-3-2-4-6-10/h2-6,11H,1,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid?
(2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(benzylcarbamoyl)pent-4-enoic acid is sourced from PubChem (CID 155579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).