3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid

C12H22N2O4 — CID 113310140

IUPAC3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-11(2,7-9(15)16)14-10(17)12(8-13)3-5-18-6-4-12/h3-8,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWFAHDYNMPWHORF-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.11
Rot. Bonds5

About 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid

3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 113310140) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID113310140
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-11(2,7-9(15)16)14-10(17)12(8-13)3-5-18-6-4-12/h3-8,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyWFAHDYNMPWHORF-UHFFFAOYSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3-methylpentan-3-yl)oxane-4-carboxamide
CID 114174162
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
1-(aminomethyl)-N-(1-hydroxy-2-methylpropan-2-yl)cyclopentane-1-carboxamide
CID 115434759
1-(aminomethyl)-N-(2,4,4-trimethylpentan-2-yl)cyclopropane-1-carboxamide
CID 80587591
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
CID 120929562
4-(aminomethyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]oxane-4-carboxamide
CID 106275847
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
4-(aminomethyl)-N-(2-methyl-2-morpholin-4-ylpropyl)oxane-4-carboxamide
CID 115439421
4-(aminomethyl)-N-(2,2-dimethyl-3-phenylpropyl)oxane-4-carboxamide
CID 120933958
4-(aminomethyl)-N-(2-methylcyclopropyl)oxane-4-carboxamide
CID 62396747
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid (CID 113310140) is 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)C1(CN)CCOCC1.
What is the InChIKey of 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is WFAHDYNMPWHORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,7-9(15)16)14-10(17)12(8-13)3-5-18-6-4-12/h3-8,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid?
3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 113310140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).