2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid

C12H22N2O5 — CID 115439531

IUPAC2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1(CN)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-18-5-2-9(10(15)16)14-11(17)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIDNQYCQEWPIBST-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.65
Rot. Bonds7

About 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid (PubChem CID 115439531) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
PubChem CID115439531
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1(CN)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-18-5-2-9(10(15)16)14-11(17)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIDNQYCQEWPIBST-UHFFFAOYSA-N
XLogP-0.65
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]butanoate;hydrochloride
CID 120922194
1-[4-(aminomethyl)oxan-4-yl]-4-methoxy-2-methylbutan-1-one
CID 116603098
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-methoxypropanoic acid
CID 113309539
methyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]propanoate
CID 115439497
4-(aminomethyl)-N-hexan-3-yloxane-4-carboxamide
CID 62117621
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107825006
4-(aminomethyl)-N-(6-methylheptan-2-yl)oxane-4-carboxamide;hydrochloride
CID 120917393
(2S)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 113311705

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid (CID 115439531) is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)C1(CN)CCOCC1)C(=O)O.
What is the InChIKey of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid?
The InChIKey is IDNQYCQEWPIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-18-5-2-9(10(15)16)14-11(17)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid?
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 115439531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).