3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid

C13H18N2O5 — CID 22027049

IUPAC3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C13H18N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-2,5,9-10H,3-4,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyRBUWJLUYYHFALH-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.02
Rot. Bonds7

About 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid

3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid (PubChem CID 22027049) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid
PubChem CID22027049
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C13H18N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-2,5,9-10H,3-4,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyRBUWJLUYYHFALH-UHFFFAOYSA-N
XLogP0.02
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid (CID 22027049) is 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC(CC1=CCC=CC1)C(=O)O.
What is the InChIKey of 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid?
The InChIKey is RBUWJLUYYHFALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-2,5,9-10H,3-4,6-7,14H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22027049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).