methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate

C32H61N3O7 — CID 158093651

IUPACmethyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate
SMILESCOC(=O)C(N)(CO)CC1CCCCC1.COC(=O)C(N)CC1CCCCC1.COC(=O)C(N)CCC1CCCCC1
InChIInChI=1S/C11H21NO3.C11H21NO2.C10H19NO2/c1-15-10(14)11(12,8-13)7-9-5-3-2-4-6-9;1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h9,13H,2-8,12H2,1H3;9-10H,2-8,12H2,1H3;8-9H,2-7,11H2,1H3
InChIKeyFOKIHIPYFFDFRP-UHFFFAOYSA-N
MW599.85 g/mol
LogP4.12
Rot. Bonds11

About methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate

methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate (PubChem CID 158093651) has the molecular formula C32H61N3O7 and a molecular weight of 599.85 g/mol. Its IUPAC name is methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate
PubChem CID158093651
Molecular FormulaC32H61N3O7
Molecular Weight599.85 g/mol
Exact Mass599.45
IUPAC Namemethyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate
SMILESCOC(=O)C(N)(CO)CC1CCCCC1.COC(=O)C(N)CC1CCCCC1.COC(=O)C(N)CCC1CCCCC1
InChIInChI=1S/C11H21NO3.C11H21NO2.C10H19NO2/c1-15-10(14)11(12,8-13)7-9-5-3-2-4-6-9;1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h9,13H,2-8,12H2,1H3;9-10H,2-8,12H2,1H3;8-9H,2-7,11H2,1H3
InChIKeyFOKIHIPYFFDFRP-UHFFFAOYSA-N
XLogP4.12
TPSA177.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.85
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl (2R)-2-amino-4-(oxan-4-yl)butanoate
CID 27282389
methyl 2-amino-4-(1-methylpiperidin-3-yl)butanoate
CID 116851548
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
methyl 2-amino-4-(1-methylpiperidin-4-yl)butanoate
CID 76818290
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 2-amino-3-(3-cyclopentyl-2-hydroxypropyl)sulfanylpropanoate
CID 103158740
methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate (CID 158093651) is methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate is COC(=O)C(N)(CO)CC1CCCCC1.COC(=O)C(N)CC1CCCCC1.COC(=O)C(N)CCC1CCCCC1.
What is the InChIKey of methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate?
The InChIKey is FOKIHIPYFFDFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C11H21NO2.C10H19NO2/c1-15-10(14)11(12,8-13)7-9-5-3-2-4-6-9;1-14-11(13)10(12)8-7-9-5-3-2-4-6-9;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h9,13H,2-8,12H2,1H3;9-10H,2-8,12H2,1H3;8-9H,2-7,11H2,1H3.
What are the key properties of methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate?
methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate has a molecular weight of 599.85 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-cyclohexylbutanoate;methyl 2-amino-2-(cyclohexylmethyl)-3-hydroxypropanoate;methyl 2-amino-3-cyclohexylpropanoate is sourced from PubChem (CID 158093651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).