[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C18H18Cl2N2O4 — CID 7414531

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O4/c1-10(11-3-5-12(19)6-4-11)22-17(23)9-26-18(24)13-7-14(20)15(21)8-16(13)25-2/h3-8,10H,9,21H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyMSODTLJYYBZTDM-JTQLQIEISA-N
MW397.26 g/mol
LogP3.62
Rot. Bonds6

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 7414531) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID7414531
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O4/c1-10(11-3-5-12(19)6-4-11)22-17(23)9-26-18(24)13-7-14(20)15(21)8-16(13)25-2/h3-8,10H,9,21H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyMSODTLJYYBZTDM-JTQLQIEISA-N
XLogP3.62
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414542
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726595
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343386
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343393
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 55324979
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878593
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747579
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 7414531) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is MSODTLJYYBZTDM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-10(11-3-5-12(19)6-4-11)22-17(23)9-26-18(24)13-7-14(20)15(21)8-16(13)25-2/h3-8,10H,9,21H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 397.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7414531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).