4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

C12H18N2O4S — CID 120701936

IUPAC4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cnc(C(C)C)s1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(2)11-13-6-9(19-11)10(15)14-8(12(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyBZXGFFVNSITCMW-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.49
Rot. Bonds7

About 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 120701936) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID120701936
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cnc(C(C)C)s1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-7(2)11-13-6-9(19-11)10(15)14-8(12(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyBZXGFFVNSITCMW-UHFFFAOYSA-N
XLogP1.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 120513288
(2S)-2-[[2-(1-ethoxyethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
CID 120614601
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
2-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]acetic acid
CID 120521194
3-(1H-indol-3-yl)-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120519005
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
(2S)-2-[[2-(1-ethoxyethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 119942882
N-(1-hydroxy-3-phenylpropan-2-yl)-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 75437818
3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120516133
4-methoxy-2-[(5-nitro-1,3-thiazol-2-yl)amino]butanoic acid
CID 102769782
2-[(5-fluoropyridine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 104785549

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 120701936) is 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is COCCC(NC(=O)c1cnc(C(C)C)s1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is BZXGFFVNSITCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7(2)11-13-6-9(19-11)10(15)14-8(12(16)17)4-5-18-3/h6-8H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120701936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).