[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate

C19H19ClN2O4 — CID 40726871

IUPAC[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C19H19ClN2O4/c1-12(18(24)21-11-15-6-3-4-9-17(15)20)26-19(25)14-7-5-8-16(10-14)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyKTTXKDKMZKQJDE-LBPRGKRZSA-N
MW374.82 g/mol
LogP3.16
Rot. Bonds6

About [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 40726871) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID40726871
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)c1
InChIInChI=1S/C19H19ClN2O4/c1-12(18(24)21-11-15-6-3-4-9-17(15)20)26-19(25)14-7-5-8-16(10-14)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyKTTXKDKMZKQJDE-LBPRGKRZSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate with MolForge

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8735586
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
3-acetamido-N-[(2-chlorophenyl)methyl]-N-methylbenzamide
CID 7677286
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517207
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 40726871) is [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2Cl)c1.
What is the InChIKey of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is KTTXKDKMZKQJDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-12(18(24)21-11-15-6-3-4-9-17(15)20)26-19(25)14-7-5-8-16(10-14)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 374.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 40726871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).