4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid

C12H21NO4 — CID 104855942

IUPAC4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)[C@H]1CCCO1
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(7-10(14)15)13-11(16)8-5-4-6-17-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1
InChIKeyBDYBUBRWPGHYCV-VEDVMXKPSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds4

About 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid

4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid (PubChem CID 104855942) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
PubChem CID104855942
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)[C@H]1CCCO1
InChIInChI=1S/C12H21NO4/c1-12(2,3)9(7-10(14)15)13-11(16)8-5-4-6-17-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1
InChIKeyBDYBUBRWPGHYCV-VEDVMXKPSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
CID 104867260
4-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855940
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014
3,3-dimethyl-2-(oxane-2-carbonylamino)butanoic acid
CID 55047706
N-(3-methylbutan-2-yl)oxolane-2-carboxamide
CID 17362643
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
(2R)-N-[(2S)-1-hydroxypropan-2-yl]oxolane-2-carboxamide
CID 39236427
methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
CID 96507792
(2S)-N-(3-hydroxybutan-2-yl)oxolane-2-carboxamide
CID 130735264
(2S)-N-(1-hydroxy-3-methylbutan-2-yl)oxolane-2-carboxamide
CID 104856123
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
2-[[(2S)-oxolane-2-carbonyl]amino]pentanedioic acid
CID 104855552

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid (CID 104855942) is 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid is CC(C)(C)C(CC(=O)O)NC(=O)[C@H]1CCCO1.
What is the InChIKey of 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid?
The InChIKey is BDYBUBRWPGHYCV-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)9(7-10(14)15)13-11(16)8-5-4-6-17-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9?/m1/s1.
What are the key properties of 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid?
4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 104855942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).