methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate

C11H20N2O3 — CID 63044300

IUPACmethyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H20N2O3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h7-9H,3-6,12H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1
InChIKeyIVJSWCJKLLDLQK-UEJVZZJDSA-N
MW228.29 g/mol
LogP0.18
Rot. Bonds3

About methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate

methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate (PubChem CID 63044300) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
PubChem CID63044300
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C1CCCC(N)C1
InChIInChI=1S/C11H20N2O3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h7-9H,3-6,12H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1
InChIKeyIVJSWCJKLLDLQK-UEJVZZJDSA-N
XLogP0.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-aminocyclopentanecarbonyl)amino]propanoate;hydrochloride
CID 119726434
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947
methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
methyl (2S)-2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120985037
3-amino-N-(4-methoxybutan-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119765560
3-amino-N-(1-amino-1-oxopropan-2-yl)cyclopentane-1-carboxamide
CID 66031893
3-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]cyclopentane-1-carboxamide
CID 130163371
3-amino-N-but-3-en-2-ylcyclohexane-1-carboxamide
CID 115739612
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
3-amino-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)cyclohexane-1-carboxamide
CID 119778147
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate (CID 63044300) is methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)C1CCCC(N)C1.
What is the InChIKey of methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate?
The InChIKey is IVJSWCJKLLDLQK-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h7-9H,3-6,12H2,1-2H3,(H,13,14)/t7-,8?,9?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate?
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate has a molecular weight of 228.29 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 63044300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).