methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate

C12H22N2O3 — CID 79527045

IUPACmethyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17-2)14-11(15)10-5-3-9(7-13)4-6-10/h8-10H,3-7,13H2,1-2H3,(H,14,15)
InChIKeyNRKYTIMAGVAMDU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.43
Rot. Bonds4

About methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate

methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate (PubChem CID 79527045) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
PubChem CID79527045
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCC(CN)CC1
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17-2)14-11(15)10-5-3-9(7-13)4-6-10/h8-10H,3-7,13H2,1-2H3,(H,14,15)
InChIKeyNRKYTIMAGVAMDU-UHFFFAOYSA-N
XLogP0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 79526672
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947
methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)cyclohexane-1-carboxamide
CID 65053308
methyl 2-[(3-aminocyclopentanecarbonyl)amino]propanoate;hydrochloride
CID 119726434
methyl (2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]propanoate
CID 113257909
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
4-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]cyclohexane-1-carboxamide
CID 81393218
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate (CID 79527045) is methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate is COC(=O)C(C)NC(=O)C1CCC(CN)CC1.
What is the InChIKey of methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate?
The InChIKey is NRKYTIMAGVAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(12(16)17-2)14-11(15)10-5-3-9(7-13)4-6-10/h8-10H,3-7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate?
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 79527045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).