2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid

C14H23N3O3S — CID 107475581

IUPAC2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1csc(CCN)n1)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)6-9(13(19)20)7-16-12(18)10-8-21-11(17-10)4-5-15/h8-9H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyIIFZZDJOVHEGPA-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.51
Rot. Bonds7

About 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid

2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475581) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475581
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)c1csc(CCN)n1)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)6-9(13(19)20)7-16-12(18)10-8-21-11(17-10)4-5-15/h8-9H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyIIFZZDJOVHEGPA-UHFFFAOYSA-N
XLogP1.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic 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

2-(2-aminoethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66390920
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 81073673
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
CID 120630215
2-(2-aminoethyl)-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 66374176
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-(2,2-dicyclopropylethyl)-1,3-thiazole-4-carboxamide
CID 66388619
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623914
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
2-(2-aminoethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618626
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620358
2-(2-aminoethyl)-N-[2-(dimethylamino)-4-methylpentyl]-1,3-thiazole-4-carboxamide
CID 66388743
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620357

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid (CID 107475581) is 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)c1csc(CCN)n1)C(=O)O.
What is the InChIKey of 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is IIFZZDJOVHEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-14(2,3)6-9(13(19)20)7-16-12(18)10-8-21-11(17-10)4-5-15/h8-9H,4-7,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid?
2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 313.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).