2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

C9H17N3O4S — CID 54933808

IUPAC2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCNC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-2-11-9(16)12-7(13)5-17-4-3-6(10)8(14)15/h6H,2-5,10H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyJOTAQMKQRQMMAO-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.63
Rot. Bonds7

About 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 54933808) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID54933808
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCNC(=O)NC(=O)CSCCC(N)C(=O)O
InChIInChI=1S/C9H17N3O4S/c1-2-11-9(16)12-7(13)5-17-4-3-6(10)8(14)15/h6H,2-5,10H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyJOTAQMKQRQMMAO-UHFFFAOYSA-N
XLogP-0.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic 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-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid (CID 54933808) is 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is CCNC(=O)NC(=O)CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is JOTAQMKQRQMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-2-11-9(16)12-7(13)5-17-4-3-6(10)8(14)15/h6H,2-5,10H2,1H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 263.32 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54933808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).