2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid

C10H15N3O4S — CID 107839327

IUPAC2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cscn1)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-13(4-7-5-18-6-12-7)10(17)11-3-2-8(14)9(15)16/h5-6,8,14H,2-4H2,1H3,(H,11,17)(H,15,16)
InChIKeyIBPDQFXCCFNOSL-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.12
Rot. Bonds6

About 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid

2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 107839327) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID107839327
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCN(Cc1cscn1)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-13(4-7-5-18-6-12-7)10(17)11-3-2-8(14)9(15)16/h5-6,8,14H,2-4H2,1H3,(H,11,17)(H,15,16)
InChIKeyIBPDQFXCCFNOSL-UHFFFAOYSA-N
XLogP0.12
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220
(2S)-2-hydroxy-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 107840016
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
CID 79801758
2-cyclopropyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]acetic acid
CID 55107585
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
5-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 55011839
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
3,3,3-trifluoro-2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801832
3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
CID 127265828
2-methyl-4-(1,3-thiazol-4-ylmethylcarbamoylamino)butanoic acid
CID 80540931

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid (CID 107839327) is 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid is CN(Cc1cscn1)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is IBPDQFXCCFNOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-13(4-7-5-18-6-12-7)10(17)11-3-2-8(14)9(15)16/h5-6,8,14H,2-4H2,1H3,(H,11,17)(H,15,16).
What are the key properties of 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid?
2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107839327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).