2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid

C11H19N3O4S — CID 107439301

IUPAC2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCC1CCSCC1
InChIInChI=1S/C11H19N3O4S/c12-9(15)6-14(7-10(16)17)11(18)13-5-8-1-3-19-4-2-8/h8H,1-7H2,(H2,12,15)(H,13,18)(H,16,17)
InChIKeyBKVACIBWIWKPNR-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.29
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid (PubChem CID 107439301) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid
PubChem CID107439301
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)NCC1CCSCC1
InChIInChI=1S/C11H19N3O4S/c12-9(15)6-14(7-10(16)17)11(18)13-5-8-1-3-19-4-2-8/h8H,1-7H2,(H2,12,15)(H,13,18)(H,16,17)
InChIKeyBKVACIBWIWKPNR-UHFFFAOYSA-N
XLogP-0.29
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[Thian-4-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 104001366
2-[4-[(1,1-Dioxothiolan-3-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 62131626
2-[[2-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321
2-[4-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]piperazin-1-yl]acetic acid
CID 63959228
2-[[2-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]acetyl]amino]acetic acid
CID 64117900
2-[4-(Thiolan-2-ylmethylcarbamoyl)piperazin-1-yl]acetic acid
CID 80585891
2-[[2-(Thiolan-2-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 80586485
2-[[2-(Thian-2-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 80612007
2-[2-Methylpropyl(thian-2-ylmethylcarbamoyl)amino]acetic acid
CID 80612017
2-[Carboxymethyl(thian-2-ylmethylcarbamoyl)amino]acetic acid
CID 80612820
2-[4-(Thian-2-ylmethylcarbamoyl)piperazin-1-yl]acetic acid
CID 80612991
2-[Cyclopropylmethyl(thian-2-ylmethylcarbamoyl)amino]acetic acid
CID 80613063

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid (CID 107439301) is 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)NCC1CCSCC1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid?
The InChIKey is BKVACIBWIWKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c12-9(15)6-14(7-10(16)17)11(18)13-5-8-1-3-19-4-2-8/h8H,1-7H2,(H2,12,15)(H,13,18)(H,16,17).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid has a molecular weight of 289.36 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 107439301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).