methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate

C24H30N2O4 — CID 22660165

IUPACmethyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)C1(Cc2ccc(OC)cc2)CCCC1
InChIInChI=1S/C24H30N2O4/c1-29-20-11-7-18(8-12-20)16-24(13-3-4-14-24)23(28)26-21(22(27)30-2)15-17-5-9-19(25)10-6-17/h5-12,21H,3-4,13-16,25H2,1-2H3,(H,26,28)
InChIKeyXRUWXMDOJPSNIX-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.28
Rot. Bonds8

About methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate

methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate (PubChem CID 22660165) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
PubChem CID22660165
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)C1(Cc2ccc(OC)cc2)CCCC1
InChIInChI=1S/C24H30N2O4/c1-29-20-11-7-18(8-12-20)16-24(13-3-4-14-24)23(28)26-21(22(27)30-2)15-17-5-9-19(25)10-6-17/h5-12,21H,3-4,13-16,25H2,1-2H3,(H,26,28)
InChIKeyXRUWXMDOJPSNIX-UHFFFAOYSA-N
XLogP3.28
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
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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Related Compounds

methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
CID 54536021
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate (CID 22660165) is methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate is COC(=O)C(Cc1ccc(N)cc1)NC(=O)C1(Cc2ccc(OC)cc2)CCCC1.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is XRUWXMDOJPSNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-29-20-11-7-18(8-12-20)16-24(13-3-4-14-24)23(28)26-21(22(27)30-2)15-17-5-9-19(25)10-6-17/h5-12,21H,3-4,13-16,25H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate?
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 410.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 22660165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).