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

C9H13NO4 — CID 70071102

IUPAC2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid
SMILESNC(CC1C=CC(O)(O)C=C1)C(=O)O
InChIInChI=1S/C9H13NO4/c10-7(8(11)12)5-6-1-3-9(13,14)4-2-6/h1-4,6-7,13-14H,5,10H2,(H,11,12)
InChIKeyFLEVVTSQGXRZIA-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.79
Rot. Bonds3

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

2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid (PubChem CID 70071102) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid
PubChem CID70071102
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid
SMILESNC(CC1C=CC(O)(O)C=C1)C(=O)O
InChIInChI=1S/C9H13NO4/c10-7(8(11)12)5-6-1-3-9(13,14)4-2-6/h1-4,6-7,13-14H,5,10H2,(H,11,12)
InChIKeyFLEVVTSQGXRZIA-UHFFFAOYSA-N
XLogP-0.79
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid (CID 70071102) is 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid is NC(CC1C=CC(O)(O)C=C1)C(=O)O.
What is the InChIKey of 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
The InChIKey is FLEVVTSQGXRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c10-7(8(11)12)5-6-1-3-9(13,14)4-2-6/h1-4,6-7,13-14H,5,10H2,(H,11,12).
What are the key properties of 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid?
2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 70071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).