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

C12H19N3O4S — CID 106038535

IUPAC3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCCc1csc(C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8-15-9(7-20-8)3-4-13-12(18)14-6-10(19-2)5-11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyRTBGFZLPZRPZLB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.78
Rot. Bonds8

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

3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 106038535) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID106038535
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCCc1csc(C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-8-15-9(7-20-8)3-4-13-12(18)14-6-10(19-2)5-11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyRTBGFZLPZRPZLB-UHFFFAOYSA-N
XLogP0.78
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 114139537
1-[[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 106038526
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95131912
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 103158887
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94181927
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
CID 95590660
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 111450510

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 106038535) is 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is COC(CNC(=O)NCCc1csc(C)n1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is RTBGFZLPZRPZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-15-9(7-20-8)3-4-13-12(18)14-6-10(19-2)5-11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106038535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).