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

C24H30N2O3 — CID 174447639

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(CCc2ccccc2)CCCC1
InChIInChI=1S/C24H30N2O3/c1-29-22(27)21(17-19-9-11-20(25)12-10-19)26-23(28)24(14-5-6-15-24)16-13-18-7-3-2-4-8-18/h2-4,7-12,21H,5-6,13-17,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyZGAYECJEYZEJSX-NRFANRHFSA-N
MW394.52 g/mol
LogP3.66
Rot. Bonds8

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

methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate (PubChem CID 174447639) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
PubChem CID174447639
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(CCc2ccccc2)CCCC1
InChIInChI=1S/C24H30N2O3/c1-29-22(27)21(17-19-9-11-20(25)12-10-19)26-23(28)24(14-5-6-15-24)16-13-18-7-3-2-4-8-18/h2-4,7-12,21H,5-6,13-17,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyZGAYECJEYZEJSX-NRFANRHFSA-N
XLogP3.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
CID 54536021
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
CID 157478896
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate (CID 174447639) is methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(CCc2ccccc2)CCCC1.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate?
The InChIKey is ZGAYECJEYZEJSX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-29-22(27)21(17-19-9-11-20(25)12-10-19)26-23(28)24(14-5-6-15-24)16-13-18-7-3-2-4-8-18/h2-4,7-12,21H,5-6,13-17,25H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate has a molecular weight of 394.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 174447639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).