methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate

C20H30N2O4 — CID 54253916

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate
SMILESCOCCC1(C(=O)N(C)[C@@H](Cc2ccc(N)cc2)C(=O)OC)CCCC1
InChIInChI=1S/C20H30N2O4/c1-22(19(24)20(12-13-25-2)10-4-5-11-20)17(18(23)26-3)14-15-6-8-16(21)9-7-15/h6-9,17H,4-5,10-14,21H2,1-3H3/t17-/m0/s1
InChIKeyQYRMRSXPJWYLGK-KRWDZBQOSA-N
MW362.47 g/mol
LogP2.41
Rot. Bonds8

About methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate

methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate (PubChem CID 54253916) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate
PubChem CID54253916
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate
SMILESCOCCC1(C(=O)N(C)[C@@H](Cc2ccc(N)cc2)C(=O)OC)CCCC1
InChIInChI=1S/C20H30N2O4/c1-22(19(24)20(12-13-25-2)10-4-5-11-20)17(18(23)26-3)14-15-6-8-16(21)9-7-15/h6-9,17H,4-5,10-14,21H2,1-3H3/t17-/m0/s1
InChIKeyQYRMRSXPJWYLGK-KRWDZBQOSA-N
XLogP2.41
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate (CID 54253916) is methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate is COCCC1(C(=O)N(C)[C@@H](Cc2ccc(N)cc2)C(=O)OC)CCCC1.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate?
The InChIKey is QYRMRSXPJWYLGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-22(19(24)20(12-13-25-2)10-4-5-11-20)17(18(23)26-3)14-15-6-8-16(21)9-7-15/h6-9,17H,4-5,10-14,21H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate has a molecular weight of 362.47 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate is sourced from PubChem (CID 54253916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).