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

C9H13N3O3S — CID 61196654

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1csc(NC(=O)NC(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5(3-7(13)14)10-8(15)12-9-11-6(2)4-16-9/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyJZLYKUSRHOXTGD-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.44
Rot. Bonds4

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

3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 61196654) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID61196654
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1csc(NC(=O)NC(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-5(3-7(13)14)10-8(15)12-9-11-6(2)4-16-9/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyJZLYKUSRHOXTGD-UHFFFAOYSA-N
XLogP1.44
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1-phenylpropyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194232
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 81066460
5-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-5-oxopentanoic acid
CID 28931974
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
2-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839667
1-(2,2-dimethyl-1-phenylpropyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 78892751
4-methyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 62050023
5-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 82846018
1-(2-methylsulfinyl-1-phenylethyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 75424362
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 97319656
1-[1-(2-bromophenyl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194279
1-tert-butyl-3-(4-methyl-1,3-thiazol-2-yl)urea;ethane
CID 143608747

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (CID 61196654) is 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is Cc1csc(NC(=O)NC(C)CC(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is JZLYKUSRHOXTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(3-7(13)14)10-8(15)12-9-11-6(2)4-16-9/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61196654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).