(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

C9H9NO4 — CID 89338685

IUPAC(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILESN[C@H](CC1=CC(=O)C(=O)C=C1)C(=O)O
InChIInChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m1/s1
InChIKeyAHMIDUVKSGCHAU-ZCFIWIBFSA-N
MW195.17 g/mol
LogP-0.58
Rot. Bonds3

About (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid (PubChem CID 89338685) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
PubChem CID89338685
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
SMILESN[C@H](CC1=CC(=O)C(=O)C=C1)C(=O)O
InChIInChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m1/s1
InChIKeyAHMIDUVKSGCHAU-ZCFIWIBFSA-N
XLogP-0.58
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3-oxobutyl)cyclohexa-3,5-diene-1,2-dione
CID 176946248
2-amino-5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-oxopentanoic acid
CID 175482378
(2S)-2-amino-3-phenylpropanoic acid;cyclohexa-3,5-diene-1,2-dione
CID 70268504
(3S)-7-[(2R)-2-amino-2-carboxyethyl]-5-oxo-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
CID 53481441
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-amino-3-(4-benzylidenecyclohexa-1,5-dien-1-yl)propanoic acid
CID 151761419
(2R)-2-amino-3-(5-pyrrolidin-1-ylfuran-2-yl)propanoic acid
CID 129366754
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid (CID 89338685) is (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid is N[C@H](CC1=CC(=O)C(=O)C=C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid?
The InChIKey is AHMIDUVKSGCHAU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid?
(2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid has a molecular weight of 195.17 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 89338685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).