4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid

C15H20N2O3S — CID 64711271

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-4-16-15(3,13(18)19)9-10(2)21-14-17-11-7-5-6-8-12(11)20-14/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)
InChIKeyJSDXJJPZZASEGH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.15
Rot. Bonds7

About 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid

4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64711271) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64711271
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)Sc1nc2ccccc2o1)C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-4-16-15(3,13(18)19)9-10(2)21-14-17-11-7-5-6-8-12(11)20-14/h5-8,10,16H,4,9H2,1-3H3,(H,18,19)
InChIKeyJSDXJJPZZASEGH-UHFFFAOYSA-N
XLogP3.15
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic 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-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
CID 64709546
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
4-(2,5-dimethylphenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711087
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64709839
[1-(1,3-benzoxazol-2-ylsulfanyl)-1-carboxyoxybutan-2-yl] hydrogen carbonate
CID 70459442

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid (CID 64711271) is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)Sc1nc2ccccc2o1)C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is JSDXJJPZZASEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-16-15(3,13(18)19)9-10(2)21-14-17-11-7-5-6-8-12(11)20-14/h5-8,10,16H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid?
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64711271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).