2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO6S — CID 174533441

IUPAC2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCN(S)CC(=O)O
InChIInChI=1S/C9H10O4.C4H9NO2S/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5(8)3-4(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8H,2-3H2,1H3,(H,6,7)
InChIKeyURSJCWZJKOSZRD-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.29
Rot. Bonds5

About 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174533441) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174533441
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCN(S)CC(=O)O
InChIInChI=1S/C9H10O4.C4H9NO2S/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5(8)3-4(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8H,2-3H2,1H3,(H,6,7)
InChIKeyURSJCWZJKOSZRD-UHFFFAOYSA-N
XLogP1.29
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174533441) is 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCN(S)CC(=O)O.
What is the InChIKey of 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is URSJCWZJKOSZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H9NO2S/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-5(8)3-4(6)7/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8H,2-3H2,1H3,(H,6,7).
What are the key properties of 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174533441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).