3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid

C12H22N2O4 — CID 66266624

IUPAC3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid
SMILESCNC1COCC1C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(11(16)17)14-10(15)7-5-18-6-8(7)13-4/h7-9,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyKSUNMIGUWGMUIL-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.16
Rot. Bonds4

About 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid

3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid (PubChem CID 66266624) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid
PubChem CID66266624
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid
SMILESCNC1COCC1C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(11(16)17)14-10(15)7-5-18-6-8(7)13-4/h7-9,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyKSUNMIGUWGMUIL-UHFFFAOYSA-N
XLogP-0.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[4-(methylamino)oxolane-3-carbonyl]amino]propanoic acid
CID 80750308
N-(1-hydroxy-3-methylbutan-2-yl)-4-(methylamino)oxolane-3-carboxamide
CID 79249718
2-[[4-(methylamino)oxolane-3-carbonyl]amino]-2-phenylacetic acid
CID 66267213
N-(2,3-dimethylbutyl)-4-(methylamino)oxolane-3-carboxamide
CID 66267245
4-(methylamino)-N-[1-(4-propan-2-ylphenyl)ethyl]oxolane-3-carboxamide
CID 66265793
N-heptan-2-yl-4-(methylamino)oxolane-3-carboxamide
CID 66267744
4-(methylamino)-N-(2-methyl-1-thiophen-2-ylpropyl)oxolane-3-carboxamide
CID 66265401
4-(methylamino)-N-(4-phenylbutan-2-yl)oxolane-3-carboxamide
CID 66265448
(2R)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926722
3,3-dimethyl-2-[(4-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 63714654
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
CID 103927341
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-(methylamino)oxolane-3-carboxamide
CID 107860965

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid (CID 66266624) is 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid is CNC1COCC1C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid?
The InChIKey is KSUNMIGUWGMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)9(11(16)17)14-10(15)7-5-18-6-8(7)13-4/h7-9,13H,5-6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid?
3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[4-(methylamino)oxolane-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66266624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).