2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid

C13H23NO4 — CID 124694239

IUPAC2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid
SMILESC[C@H]1CC[C@@H](CCC(=O)NCC(C)(C)C(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-9-4-5-10(18-9)6-7-11(15)14-8-13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyUZZZJESKCZFLIQ-UWVGGRQHSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds6

About 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid

2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid (PubChem CID 124694239) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid
PubChem CID124694239
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid
SMILESC[C@H]1CC[C@@H](CCC(=O)NCC(C)(C)C(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-9-4-5-10(18-9)6-7-11(15)14-8-13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyUZZZJESKCZFLIQ-UWVGGRQHSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic 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

3-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]pentanoic acid
CID 119215818
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119250220
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(5-methyloxolan-2-yl)propanamide
CID 119607721
N-(3-amino-2-methylpropyl)-3-(5-methyloxolan-2-yl)propanamide;hydrochloride
CID 119998020
2-methyl-5-[[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]methyl]furan-3-carboxylic acid
CID 125148333
3-(5-methyloxolan-2-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119447660
3-(5-methyloxolan-2-yl)-N-(2-piperidin-3-ylethyl)propanamide
CID 119557859
3-(5-methyloxolan-2-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388756
4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
CID 119219419
(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
CID 120614512
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid
CID 119249846

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid (CID 124694239) is 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid is C[C@H]1CC[C@@H](CCC(=O)NCC(C)(C)C(=O)O)O1.
What is the InChIKey of 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid?
The InChIKey is UZZZJESKCZFLIQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9-4-5-10(18-9)6-7-11(15)14-8-13(2,3)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-[(2S,5S)-5-methyloxolan-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 124694239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).