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

C13H18N2O5 — CID 22789795

IUPAC(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](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)/t9-,10-/m0/s1
InChIKeyRBUWJLUYYHFALH-UWVGGRQHSA-N
MW282.30 g/mol
LogP0.02
Rot. Bonds7

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

(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid (PubChem CID 22789795) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid
PubChem CID22789795
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@@H](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)/t9-,10-/m0/s1
InChIKeyRBUWJLUYYHFALH-UWVGGRQHSA-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 (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid (CID 22789795) is (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CCC=CC1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid?
The InChIKey is RBUWJLUYYHFALH-UWVGGRQHSA-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)/t9-,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1S)-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 (3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclohexa-1,4-dien-1-ylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22789795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).