4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid

C15H24N2O4S — CID 2871821

IUPAC4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1
InChIInChI=1S/C15H24N2O4S/c1-4-21-13(20)15(7-5-10(2)3,8-6-12(18)19)11-9-22-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)(H,18,19)
InChIKeyZLGWGYVHTJHKGV-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.83
Rot. Bonds9

About 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid

4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid (PubChem CID 2871821) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid
PubChem CID2871821
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1
InChIInChI=1S/C15H24N2O4S/c1-4-21-13(20)15(7-5-10(2)3,8-6-12(18)19)11-9-22-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)(H,18,19)
InChIKeyZLGWGYVHTJHKGV-UHFFFAOYSA-N
XLogP2.83
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)hexanoic acid
CID 2900629
4-(2-Amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
CID 3142838
Ethyl 2-(2-amino-4-thiazolyl)heptanoate
CID 587869
2-(2-Amino-1,3-thiazol-4-yl)-3-hydroxypentanedioic acid
CID 88674415
Ethyl 2-(2-amino-1,3-thiazol-4-yl)hexanoate
CID 141354069
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-ethoxycarbonyloctanoic acid
CID 1959614
(4S)-4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
CID 1959617
(4S)-4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid
CID 1963584

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid (CID 2871821) is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid is CCOC(=O)C(CCC(=O)O)(CCC(C)C)c1csc(N)n1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid?
The InChIKey is ZLGWGYVHTJHKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-21-13(20)15(7-5-10(2)3,8-6-12(18)19)11-9-22-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17)(H,18,19).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid?
4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyl-7-methyloctanoic acid is sourced from PubChem (CID 2871821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).