3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid

C9H12N2O3S — CID 16794949

IUPAC3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCc1cccs1
InChIInChI=1S/C9H12N2O3S/c12-8(13)3-4-10-9(14)11-6-7-2-1-5-15-7/h1-2,5H,3-4,6H2,(H,12,13)(H2,10,11,14)
InChIKeyOAGRRQGYLYYSBU-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds5

About 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid

3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 16794949) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID16794949
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)NCc1cccs1
InChIInChI=1S/C9H12N2O3S/c12-8(13)3-4-10-9(14)11-6-7-2-1-5-15-7/h1-2,5H,3-4,6H2,(H,12,13)(H2,10,11,14)
InChIKeyOAGRRQGYLYYSBU-UHFFFAOYSA-N
XLogP1.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770892
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-prop-2-enyl-3-(thiophen-2-ylmethyl)urea
CID 110706901
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
CID 60530184

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid (CID 16794949) is 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)NCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is OAGRRQGYLYYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-8(13)3-4-10-9(14)11-6-7-2-1-5-15-7/h1-2,5H,3-4,6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid?
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 16794949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).