[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate

C20H21Cl2NO3 — CID 7723232

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-11-14(21)9-10-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyDNXSXGZCCYGRTN-OLZOCXBDSA-N
MW394.30 g/mol
LogP5.69
Rot. Bonds6

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate (PubChem CID 7723232) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
PubChem CID7723232
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-11-14(21)9-10-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyDNXSXGZCCYGRTN-OLZOCXBDSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763197
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859048
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7891463
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526489
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate (CID 7723232) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate?
The InChIKey is DNXSXGZCCYGRTN-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-4-12(2)15-7-5-6-8-18(15)23-19(24)13(3)26-20(25)16-11-14(21)9-10-17(16)22/h5-13H,4H2,1-3H3,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate has a molecular weight of 394.30 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate is sourced from PubChem (CID 7723232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).