methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid

C44H52N4O9 — CID 157478896

IUPACmethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1.O=C(O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C22H26N2O3.C12H14O2.C10H12N2O4/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;13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26);1-3,6-7H,4-5,8-9H2,(H,13,14);2-5,9H,6,11H2,1H3/t19-;;9-/m0.0/s1
InChIKeyBVXSWQOWNMACPB-SMAJWRSESA-N
MW780.92 g/mol
LogP6.20
Rot. Bonds12

About methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid

methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid (PubChem CID 157478896) has the molecular formula C44H52N4O9 and a molecular weight of 780.92 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
PubChem CID157478896
Molecular FormulaC44H52N4O9
Molecular Weight780.92 g/mol
Exact Mass780.37
IUPAC Namemethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1.O=C(O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C22H26N2O3.C12H14O2.C10H12N2O4/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;13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26);1-3,6-7H,4-5,8-9H2,(H,13,14);2-5,9H,6,11H2,1H3/t19-;;9-/m0.0/s1
InChIKeyBVXSWQOWNMACPB-SMAJWRSESA-N
XLogP6.20
TPSA214.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.92
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)cyclohexanecarbonyl]amino]propanoate
CID 23384194
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 162081931
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 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) is methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid is COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1(c2ccccc2)CCCC1.O=C(O)C1(c2ccccc2)CCCC1.
What is the InChIKey of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is BVXSWQOWNMACPB-SMAJWRSESA-N. The full InChI is InChI=1S/C22H26N2O3.C12H14O2.C10H12N2O4/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;13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10;1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-4,7-12,19H,5-6,13-15,23H2,1H3,(H,24,26);1-3,6-7H,4-5,8-9H2,(H,13,14);2-5,9H,6,11H2,1H3/t19-;;9-/m0.0/s1.
What are the key properties of methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid?
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 780.92 g/mol, XLogP of 6.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate;1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 157478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).