2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid

C9H13N3O4S — CID 106110193

IUPAC2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-16-7(8(13)14)3-11-9(15)10-2-6-4-17-5-12-6/h4-5,7H,2-3H2,1H3,(H,13,14)(H2,10,11,15)
InChIKeyLDBPWRFZCMPRGN-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.04
Rot. Bonds6

About 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid

2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid (PubChem CID 106110193) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
PubChem CID106110193
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NCc1cscn1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-16-7(8(13)14)3-11-9(15)10-2-6-4-17-5-12-6/h4-5,7H,2-3H2,1H3,(H,13,14)(H2,10,11,15)
InChIKeyLDBPWRFZCMPRGN-UHFFFAOYSA-N
XLogP0.04
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931
1-(2-hydroxypentyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 111338339
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111119591
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109659
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111450585
N-(cyanomethyl)-N'-(1,3-thiazol-4-ylmethyl)oxamide
CID 63824471

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid (CID 106110193) is 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid is COC(CNC(=O)NCc1cscn1)C(=O)O.
What is the InChIKey of 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is LDBPWRFZCMPRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-16-7(8(13)14)3-11-9(15)10-2-6-4-17-5-12-6/h4-5,7H,2-3H2,1H3,(H,13,14)(H2,10,11,15).
What are the key properties of 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid?
2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).