[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

C20H21ClN2O4 — CID 7132866

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-13-8-9-16(10-17(13)21)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyBGGXQMQQFJMFGY-GOSISDBHSA-N
MW388.85 g/mol
LogP3.40
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132866) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132866
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C20H21ClN2O4/c1-13-8-9-16(10-17(13)21)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyBGGXQMQQFJMFGY-GOSISDBHSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132905
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (CID 7132866) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(C)c(Cl)c1)c1ccccc1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is BGGXQMQQFJMFGY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-8-9-16(10-17(13)21)23-19(25)12-27-20(26)11-18(22-14(2)24)15-6-4-3-5-7-15/h3-10,18H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 388.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).