(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid

C10H13NO5 — CID 50990929

IUPAC(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(O[C@H]1C=CC=C(C(=O)O)[C@@H]1N)C(=O)O
InChIInChI=1S/C10H13NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-5,7-8H,11H2,1H3,(H,12,13)(H,14,15)/t5?,7-,8-/m0/s1
InChIKeyOUWXXRWXOMXIJP-TWELXNIESA-N
MW227.22 g/mol
LogP-0.25
Rot. Bonds4

About (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid

(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 50990929) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID50990929
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(O[C@H]1C=CC=C(C(=O)O)[C@@H]1N)C(=O)O
InChIInChI=1S/C10H13NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-5,7-8H,11H2,1H3,(H,12,13)(H,14,15)/t5?,7-,8-/m0/s1
InChIKeyOUWXXRWXOMXIJP-TWELXNIESA-N
XLogP-0.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid (CID 50990929) is (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid is CC(O[C@H]1C=CC=C(C(=O)O)[C@@H]1N)C(=O)O.
What is the InChIKey of (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is OUWXXRWXOMXIJP-TWELXNIESA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-5,7-8H,11H2,1H3,(H,12,13)(H,14,15)/t5?,7-,8-/m0/s1.
What are the key properties of (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid?
(5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-amino-5-(1-carboxyethoxy)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 50990929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).