4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

C10H13N3O4S — CID 63244227

IUPAC4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyZOPSICSVFSIKOH-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.12
Rot. Bonds6

About 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 63244227) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID63244227
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C10H13N3O4S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyZOPSICSVFSIKOH-UHFFFAOYSA-N
XLogP-0.12
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 103997783
(2R)-4-amino-2-(furan-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 114005867
2-amino-N-(thiophen-3-ylmethyl)butanediamide
CID 63246274
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
(2R)-4-amino-2-(1,2-oxazol-5-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106421305

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (CID 63244227) is 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is NC(=O)CC(NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is ZOPSICSVFSIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-18-5-6/h1-2,5,7H,3-4H2,(H2,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63244227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).