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

C15H26N2O4 — CID 115439396

IUPAC2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid
SMILESNCC1(C(=O)NC(C(=O)O)C2CCCCC2)CCOCC1
InChIInChI=1S/C15H26N2O4/c16-10-15(6-8-21-9-7-15)14(20)17-12(13(18)19)11-4-2-1-3-5-11/h11-12H,1-10,16H2,(H,17,20)(H,18,19)
InChIKeyZHUPEOIVKTZSCH-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.89
Rot. Bonds5

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

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 115439396) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID115439396
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid
SMILESNCC1(C(=O)NC(C(=O)O)C2CCCCC2)CCOCC1
InChIInChI=1S/C15H26N2O4/c16-10-15(6-8-21-9-7-15)14(20)17-12(13(18)19)11-4-2-1-3-5-11/h11-12H,1-10,16H2,(H,17,20)(H,18,19)
InChIKeyZHUPEOIVKTZSCH-UHFFFAOYSA-N
XLogP0.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]oxane-4-carboxamide
CID 115439786
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 113310101
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096
1-(aminomethyl)-N-(1-cyclohexylethyl)cyclopropane-1-carboxamide
CID 80587607
1-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]cyclopropane-1-carboxamide
CID 115453569
1-(aminomethyl)-N-[(1S)-1-cyclohexylethyl]cyclohexane-1-carboxamide
CID 94432129
(2S)-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-methylpentanoic acid
CID 115439404
4-(aminomethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]oxane-4-carboxamide;hydrochloride
CID 120929053
4-(aminomethyl)-N-(1-hydroxybutan-2-yl)oxane-4-carboxamide
CID 115438973
5-amino-2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-oxopentanoic acid
CID 115439361
2-[(1-aminocyclobutanecarbonyl)amino]-2-cyclopropylacetic acid
CID 81168791
4-(aminomethyl)-N-cyclopropylsulfonyloxane-4-carboxamide
CID 103308370

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid (CID 115439396) is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid is NCC1(C(=O)NC(C(=O)O)C2CCCCC2)CCOCC1.
What is the InChIKey of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is ZHUPEOIVKTZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c16-10-15(6-8-21-9-7-15)14(20)17-12(13(18)19)11-4-2-1-3-5-11/h11-12H,1-10,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid?
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 298.38 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 115439396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).