(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid

C17H33NO4 — CID 145132738

IUPAC(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid
SMILESCC(C)C(C)(C)N[C@@H](CCC(=O)C(C)(C)C(C)CO)C(=O)O
InChIInChI=1S/C17H33NO4/c1-11(2)17(6,7)18-13(15(21)22)8-9-14(20)16(4,5)12(3)10-19/h11-13,18-19H,8-10H2,1-7H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyYTULSNHFUWTSAQ-ABLWVSNPSA-N
MW315.45 g/mol
LogP2.47
Rot. Bonds10

About (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid

(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid (PubChem CID 145132738) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid
PubChem CID145132738
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid
SMILESCC(C)C(C)(C)N[C@@H](CCC(=O)C(C)(C)C(C)CO)C(=O)O
InChIInChI=1S/C17H33NO4/c1-11(2)17(6,7)18-13(15(21)22)8-9-14(20)16(4,5)12(3)10-19/h11-13,18-19H,8-10H2,1-7H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyYTULSNHFUWTSAQ-ABLWVSNPSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid?
The IUPAC name of (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid (CID 145132738) is (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid?
The canonical SMILES for (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid is CC(C)C(C)(C)N[C@@H](CCC(=O)C(C)(C)C(C)CO)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid?
The InChIKey is YTULSNHFUWTSAQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H33NO4/c1-11(2)17(6,7)18-13(15(21)22)8-9-14(20)16(4,5)12(3)10-19/h11-13,18-19H,8-10H2,1-7H3,(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid?
(2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid has a molecular weight of 315.45 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylbutan-2-ylamino)-8-hydroxy-6,6,7-trimethyl-5-oxooctanoic acid is sourced from PubChem (CID 145132738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).