[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C22H23Cl2NO3 — CID 7715044

IUPAC[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO3/c1-13(19-10-9-18(23)12-20(19)24)25-21(26)14(2)28-22(27)17-8-7-15-5-3-4-6-16(15)11-17/h7-14H,3-6H2,1-2H3,(H,25,26)/t13-,14+/m1/s1
InChIKeyHXZOWMDDPJHKRR-KGLIPLIRSA-N
MW420.34 g/mol
LogP5.29
Rot. Bonds5

About [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 7715044) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID7715044
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H23Cl2NO3/c1-13(19-10-9-18(23)12-20(19)24)25-21(26)14(2)28-22(27)17-8-7-15-5-3-4-6-16(15)11-17/h7-14H,3-6H2,1-2H3,(H,25,26)/t13-,14+/m1/s1
InChIKeyHXZOWMDDPJHKRR-KGLIPLIRSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488933
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669902
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822194
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010460
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2664612
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 7715044) is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is HXZOWMDDPJHKRR-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-13(19-10-9-18(23)12-20(19)24)25-21(26)14(2)28-22(27)17-8-7-15-5-3-4-6-16(15)11-17/h7-14H,3-6H2,1-2H3,(H,25,26)/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7715044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).