[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate

C14H16Cl2N2O4 — CID 2435272

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-8(22-12(20)6-7-17-9(2)19)14(21)18-11-5-3-4-10(15)13(11)16/h3-5,8H,6-7H2,1-2H3,(H,17,19)(H,18,21)/t8-/m0/s1
InChIKeyFZMKAOZCXLCUMQ-QMMMGPOBSA-N
MW347.20 g/mol
LogP2.39
Rot. Bonds6

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate (PubChem CID 2435272) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
PubChem CID2435272
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-8(22-12(20)6-7-17-9(2)19)14(21)18-11-5-3-4-10(15)13(11)16/h3-5,8H,6-7H2,1-2H3,(H,17,19)(H,18,21)/t8-/m0/s1
InChIKeyFZMKAOZCXLCUMQ-QMMMGPOBSA-N
XLogP2.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55367803
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999257
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 18266611
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427650
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-[(2,4-difluorobenzoyl)amino]acetate
CID 55375937
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449776
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2436379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate (CID 2435272) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate is CC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
The InChIKey is FZMKAOZCXLCUMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-8(22-12(20)6-7-17-9(2)19)14(21)18-11-5-3-4-10(15)13(11)16/h3-5,8H,6-7H2,1-2H3,(H,17,19)(H,18,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate has a molecular weight of 347.20 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate is sourced from PubChem (CID 2435272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).