ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate

C22H23ClN2O4 — CID 91321600

IUPACethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
SMILES[H]/N=C/CC(=O)C(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-29-21(27)14-19(25-22(28)20(26)10-11-24)12-15-6-8-16(9-7-15)17-4-3-5-18(23)13-17/h3-9,11,13,19,24H,2,10,12,14H2,1H3,(H,25,28)/b24-11+/t19-/m1/s1
InChIKeyPTUBMLWLGYYKRG-CCYMUMOUSA-N
MW414.89 g/mol
LogP3.60
Rot. Bonds10

About ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate

ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate (PubChem CID 91321600) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
PubChem CID91321600
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nameethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
SMILES[H]/N=C/CC(=O)C(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-29-21(27)14-19(25-22(28)20(26)10-11-24)12-15-6-8-16(9-7-15)17-4-3-5-18(23)13-17/h3-9,11,13,19,24H,2,10,12,14H2,1H3,(H,25,28)/b24-11+/t19-/m1/s1
InChIKeyPTUBMLWLGYYKRG-CCYMUMOUSA-N
XLogP3.60
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
(3R)-3-[(4-amino-2,4-dioxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 91550310
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
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
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
[[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium
CID 137047495
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate?
The IUPAC name of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate (CID 91321600) is ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate.
What is the SMILES notation for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate?
The canonical SMILES for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate is [H]/N=C/CC(=O)C(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate?
The InChIKey is PTUBMLWLGYYKRG-CCYMUMOUSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-2-29-21(27)14-19(25-22(28)20(26)10-11-24)12-15-6-8-16(9-7-15)17-4-3-5-18(23)13-17/h3-9,11,13,19,24H,2,10,12,14H2,1H3,(H,25,28)/b24-11+/t19-/m1/s1.
What are the key properties of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate?
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate has a molecular weight of 414.89 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate is sourced from PubChem (CID 91321600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).