3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid

C11H17N3O4S — CID 114128717

IUPAC3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCc1ncc(C)s1)CC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMCULDGJZEGYQEL-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.74
Rot. Bonds7

About 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid

3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114128717) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID114128717
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCc1ncc(C)s1)CC(=O)O
InChIInChI=1S/C11H17N3O4S/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMCULDGJZEGYQEL-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114180678
1-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 130678537
2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 114128695
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
1-[(2S)-3,3-dimethylbutan-2-yl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 97008333
1-(3,3-dimethylbutan-2-yl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71868255
2-methyl-3-(methylamino)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 103814807
3-methoxy-4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 103158887
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250
1,1-diethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 103697870
(2S)-2-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 103814809
3-methoxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 103158259

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid (CID 114128717) is 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is COC(CNC(=O)NCc1ncc(C)s1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is MCULDGJZEGYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7-4-12-9(19-7)6-14-11(17)13-5-8(18-2)3-10(15)16/h4,8H,3,5-6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid?
3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114128717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).