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

C22H26N2O3 — CID 54536021

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C22H26N2O3/c1-27-20(25)19(15-16-9-11-18(23)12-10-16)24-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyYZVIWKMKSAXHFC-IBGZPJMESA-N
MW366.46 g/mol
LogP2.98
Rot. Bonds6

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

methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate (PubChem CID 54536021) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
PubChem CID54536021
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C22H26N2O3/c1-27-20(25)19(15-16-9-11-18(23)12-10-16)24-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyYZVIWKMKSAXHFC-IBGZPJMESA-N
XLogP2.98
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.98
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 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
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
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
N-[(2S)-1-aminopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 120505049
methyl (2S)-3-(3-fluorophenyl)-2-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]propanoate
CID 134297740
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
(2S)-4-amino-4-oxo-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 63715050
N-(1-methoxypropan-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 134057156
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 1220424

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate (CID 54536021) is methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate?
The InChIKey is YZVIWKMKSAXHFC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-27-20(25)19(15-16-9-11-18(23)12-10-16)24-21(26)22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate has a molecular weight of 366.46 g/mol, XLogP of 2.98, 6 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-phenylcyclopentanecarbonyl)amino]propanoate is sourced from PubChem (CID 54536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).