ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate

C40H41Cl2N3O7 — CID 159012524

IUPACethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.CCOC(=O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H21ClN2O5.C18H20ClNO2/c1-2-29-21(27)12-18(24-22(28)19-13-20(26)25-30-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-22-18(21)12-17(20)10-13-6-8-14(9-7-13)15-4-3-5-16(19)11-15/h3-9,11,13,18H,2,10,12H2,1H3,(H,24,28)(H,25,26);3-9,11,17H,2,10,12,20H2,1H3/t18-;17-/m11/s1
InChIKeyJSRDDFBMQRYVRI-BXONKRMDSA-N
MW746.69 g/mol
LogP7.41
Rot. Bonds14

About ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate

ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate (PubChem CID 159012524) has the molecular formula C40H41Cl2N3O7 and a molecular weight of 746.69 g/mol. Its IUPAC name is ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
PubChem CID159012524
Molecular FormulaC40H41Cl2N3O7
Molecular Weight746.69 g/mol
Exact Mass745.23
IUPAC Nameethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.CCOC(=O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H21ClN2O5.C18H20ClNO2/c1-2-29-21(27)12-18(24-22(28)19-13-20(26)25-30-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-22-18(21)12-17(20)10-13-6-8-14(9-7-13)15-4-3-5-16(19)11-15/h3-9,11,13,18H,2,10,12H2,1H3,(H,24,28)(H,25,26);3-9,11,17H,2,10,12,20H2,1H3/t18-;17-/m11/s1
InChIKeyJSRDDFBMQRYVRI-BXONKRMDSA-N
XLogP7.41
TPSA153.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 155105045
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
CID 91321600
N'-[[4-(3-chlorophenyl)phenyl]methyl]-3-oxo-1,2-oxazole-5-carbohydrazide
CID 141386136
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 77441461
ethyl (2R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-oxo-3H-1,3,4-oxadiazole-5-carbonyl)amino]pentanoate
CID 126724204
(2S,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252405

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate?
The IUPAC name of ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate (CID 159012524) is ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate?
The canonical SMILES for ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(=O)[nH]o1.CCOC(=O)C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate?
The InChIKey is JSRDDFBMQRYVRI-BXONKRMDSA-N. The full InChI is InChI=1S/C22H21ClN2O5.C18H20ClNO2/c1-2-29-21(27)12-18(24-22(28)19-13-20(26)25-30-19)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16;1-2-22-18(21)12-17(20)10-13-6-8-14(9-7-13)15-4-3-5-16(19)11-15/h3-9,11,13,18H,2,10,12H2,1H3,(H,24,28)(H,25,26);3-9,11,17H,2,10,12,20H2,1H3/t18-;17-/m11/s1.
What are the key properties of ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate?
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate has a molecular weight of 746.69 g/mol, XLogP of 7.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 159012524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).