methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate

C34H51N3O9 — CID 67636104

IUPACmethyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate
SMILESCOC(=O)C(C)NC(=O)CC1CC1.COC(=O)C(C)NC(=O)CC1CCCC1.COC(=O)CNc1ccccc1C(=O)CC1CC1
InChIInChI=1S/C14H17NO3.C11H19NO3.C9H15NO3/c1-18-14(17)9-15-12-5-3-2-4-11(12)13(16)8-10-6-7-10;1-8(11(14)15-2)12-10(13)7-9-5-3-4-6-9;1-6(9(12)13-2)10-8(11)5-7-3-4-7/h2-5,10,15H,6-9H2,1H3;8-9H,3-7H2,1-2H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyKMIPBKAPAVRAQG-UHFFFAOYSA-N
MW645.79 g/mol
LogP3.96
Rot. Bonds14

About methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate

methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate (PubChem CID 67636104) has the molecular formula C34H51N3O9 and a molecular weight of 645.79 g/mol. Its IUPAC name is methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate
PubChem CID67636104
Molecular FormulaC34H51N3O9
Molecular Weight645.79 g/mol
Exact Mass645.36
IUPAC Namemethyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate
SMILESCOC(=O)C(C)NC(=O)CC1CC1.COC(=O)C(C)NC(=O)CC1CCCC1.COC(=O)CNc1ccccc1C(=O)CC1CC1
InChIInChI=1S/C14H17NO3.C11H19NO3.C9H15NO3/c1-18-14(17)9-15-12-5-3-2-4-11(12)13(16)8-10-6-7-10;1-8(11(14)15-2)12-10(13)7-9-5-3-4-6-9;1-6(9(12)13-2)10-8(11)5-7-3-4-7/h2-5,10,15H,6-9H2,1H3;8-9H,3-7H2,1-2H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyKMIPBKAPAVRAQG-UHFFFAOYSA-N
XLogP3.96
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.79
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 54564390
methyl (2R)-2-[[2-(cyclopropylmethylamino)acetyl]amino]propanoate;hydrochloride
CID 119781285
tert-butyl (2S)-2-[(2-cycloheptylacetyl)amino]propanoate
CID 103822349
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
CID 142643331
methyl (2S)-2-[[2-(ethylamino)benzoyl]amino]propanoate
CID 63107958
tert-butyl (2S)-2-[(2-cyclobutylacetyl)amino]propanoate
CID 103822364
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
2-cyclohexyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 51144509
methyl 2-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]benzoate
CID 2617358
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[[2-(propylamino)benzoyl]amino]propanoate
CID 63108414
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate?
The IUPAC name of methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate (CID 67636104) is methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate.
What is the SMILES notation for methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate?
The canonical SMILES for methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate is COC(=O)C(C)NC(=O)CC1CC1.COC(=O)C(C)NC(=O)CC1CCCC1.COC(=O)CNc1ccccc1C(=O)CC1CC1.
What is the InChIKey of methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate?
The InChIKey is KMIPBKAPAVRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C11H19NO3.C9H15NO3/c1-18-14(17)9-15-12-5-3-2-4-11(12)13(16)8-10-6-7-10;1-8(11(14)15-2)12-10(13)7-9-5-3-4-6-9;1-6(9(12)13-2)10-8(11)5-7-3-4-7/h2-5,10,15H,6-9H2,1H3;8-9H,3-7H2,1-2H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate?
methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate has a molecular weight of 645.79 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclopentylacetyl)amino]propanoate;methyl 2-[(2-cyclopropylacetyl)amino]propanoate;methyl 2-[2-(2-cyclopropylacetyl)anilino]acetate is sourced from PubChem (CID 67636104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).