3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid

C12H19N3O4S — CID 103158887

IUPAC3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)Nc1nc(C(C)C)cs1)CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-7(2)9-6-20-12(14-9)15-11(18)13-5-8(19-3)4-10(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyMDLBITIVVBVTFN-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.88
Rot. Bonds7

About 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid

3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 103158887) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID103158887
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)Nc1nc(C(C)C)cs1)CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-7(2)9-6-20-12(14-9)15-11(18)13-5-8(19-3)4-10(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyMDLBITIVVBVTFN-UHFFFAOYSA-N
XLogP1.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
methyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 58913263
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
2-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 47122981
3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128717
(2R)-2-amino-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 78973473
2-amino-3-methyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 54958530
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259
(2R)-2-amino-3-methyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)butanamide
CID 79013002
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
5-amino-5-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 61481097

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (CID 103158887) is 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is COC(CNC(=O)Nc1nc(C(C)C)cs1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is MDLBITIVVBVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7(2)9-6-20-12(14-9)15-11(18)13-5-8(19-3)4-10(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 301.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).