2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid

C12H18N2O4S — CID 5040946

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
SMILESCCCCC(CCC(=O)O)(C(=O)O)c1csc(N)n1
InChIInChI=1S/C12H18N2O4S/c1-2-3-5-12(10(17)18,6-4-9(15)16)8-7-19-11(13)14-8/h7H,2-6H2,1H3,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyPUIZLRKYQAHWFA-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.10
Rot. Bonds8

About 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid

2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid (PubChem CID 5040946) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
PubChem CID5040946
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
SMILESCCCCC(CCC(=O)O)(C(=O)O)c1csc(N)n1
InChIInChI=1S/C12H18N2O4S/c1-2-3-5-12(10(17)18,6-4-9(15)16)8-7-19-11(13)14-8/h7H,2-6H2,1H3,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyPUIZLRKYQAHWFA-UHFFFAOYSA-N
XLogP2.10
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)octanoic acid
CID 2865030
2-(2-Amino-thiazol-4-yl)-2-propyl-pentanedioic acid 1-ethyl ester 5-methyl ester
CID 653182
4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)-7-methyloctanoic acid
CID 2871821
4-(2-Amino-1,3-thiazol-4-yl)-4-(ethoxycarbonyl)hexanoic acid
CID 2900629
4-(2-Amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
CID 3142838
1-[2-[[Hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid
CID 59735046
2-(2-Amino-1,3-thiazol-4-yl)-3-hydroxypentanedioic acid
CID 88674415
4-[(2-Amino-1,3-thiazol-4-yl)methyl]heptanedioic acid
CID 142694504
1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate
CID 166504881
3-[(2-Amino-1,3-thiazol-4-yl)methyl]-2-methoxyimino-3-methylpentanedioic acid
CID 173365822
(4R)-4-(2-amino-1,3-thiazol-4-yl)-4-(hydrazinecarbonyl)-7-methyloctanoic acid
CID 1554575
(4S)-4-(2-amino-1,3-thiazol-4-yl)-4-(hydrazinecarbonyl)-7-methyloctanoic acid
CID 1554578

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid (CID 5040946) is 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid is CCCCC(CCC(=O)O)(C(=O)O)c1csc(N)n1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid?
The InChIKey is PUIZLRKYQAHWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-5-12(10(17)18,6-4-9(15)16)8-7-19-11(13)14-8/h7H,2-6H2,1H3,(H2,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid has a molecular weight of 286.35 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid is sourced from PubChem (CID 5040946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).