2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid

C13H23N3O2S — CID 113423061

IUPAC2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCN(c1nc(C(N)C(=O)O)cs1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-6-7-16(9(2)3)13-15-10(8-19-13)11(14)12(17)18/h8-9,11H,4-7,14H2,1-3H3,(H,17,18)
InChIKeySHBJAXFJSUGMBD-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.63
Rot. Bonds8

About 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 113423061) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID113423061
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCN(c1nc(C(N)C(=O)O)cs1)C(C)C
InChIInChI=1S/C13H23N3O2S/c1-4-5-6-7-16(9(2)3)13-15-10(8-19-13)11(14)12(17)18/h8-9,11H,4-7,14H2,1-3H3,(H,17,18)
InChIKeySHBJAXFJSUGMBD-UHFFFAOYSA-N
XLogP2.63
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic 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-(1-aminoethyl)-N-pentyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 64544162
2-amino-2-[2-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid
CID 113423150
2-amino-2-[2-(dipropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527466
1-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544424
ethyl 3-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486910
2-amino-2-[2-[1-cyclopropylethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 104527701
2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527631
2-amino-2-(2-butan-2-yl-1,3-thiazol-4-yl)acetic acid
CID 104527038
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
2-amino-2-[2-(pentan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527355
2-amino-2-[2-[4-(dimethylamino)butylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527655
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527337

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid (CID 113423061) is 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid is CCCCCN(c1nc(C(N)C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SHBJAXFJSUGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-5-6-7-16(9(2)3)13-15-10(8-19-13)11(14)12(17)18/h8-9,11H,4-7,14H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[pentyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 113423061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).