[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C18H18ClNO4 — CID 7772041

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO4/c1-11-3-8-16(21)15(9-11)18(23)24-10-17(22)20-12(2)13-4-6-14(19)7-5-13/h3-9,12,21H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJETPPPAAUSIJSG-LBPRGKRZSA-N
MW347.80 g/mol
LogP3.39
Rot. Bonds5

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 7772041) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID7772041
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO4/c1-11-3-8-16(21)15(9-11)18(23)24-10-17(22)20-12(2)13-4-6-14(19)7-5-13/h3-9,12,21H,10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJETPPPAAUSIJSG-LBPRGKRZSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772045
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747579
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891534
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
CID 7771336
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878593
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 55324979
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-hydroxy-4-methylbenzoate
CID 2611794
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771372

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 7772041) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is JETPPPAAUSIJSG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-3-8-16(21)15(9-11)18(23)24-10-17(22)20-12(2)13-4-6-14(19)7-5-13/h3-9,12,21H,10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 7772041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).