2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

C11H17N3O4S — CID 114144694

IUPAC2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-7-6-19-9(14-7)3-4-12-11(17)13-5-8(18-2)10(15)16/h6,8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyNBPPCNLSLBBDEJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.39
Rot. Bonds7

About 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid

2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 114144694) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID114144694
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCOC(CNC(=O)NCCc1nc(C)cs1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-7-6-19-9(14-7)3-4-12-11(17)13-5-8(18-2)10(15)16/h6,8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyNBPPCNLSLBBDEJ-UHFFFAOYSA-N
XLogP0.39
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 80540928
1-ethyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 47228479
1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115579398
3-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 63241161
2-amino-3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 81089104
1-[(2R)-3-methylbutan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 94151930
2-cyclopropyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]acetic acid
CID 55174649
2-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63241165
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63240888
(2R)-2-amino-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 95035833
2-[methyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 63240895
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 39071901

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid (CID 114144694) is 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is COC(CNC(=O)NCCc1nc(C)cs1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is NBPPCNLSLBBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7-6-19-9(14-7)3-4-12-11(17)13-5-8(18-2)10(15)16/h6,8H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid?
2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 114144694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).