[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C25H21Cl3N2O4 — CID 2436379

IUPAC[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33)/t15-,21-/m1/s1
InChIKeyJFTCOJHHDFLHNV-QVKFZJNVSA-N
MW519.81 g/mol
LogP6.08
Rot. Bonds8

About [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 2436379) has the molecular formula C25H21Cl3N2O4 and a molecular weight of 519.81 g/mol. Its IUPAC name is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID2436379
Molecular FormulaC25H21Cl3N2O4
Molecular Weight519.81 g/mol
Exact Mass518.06
IUPAC Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33)/t15-,21-/m1/s1
InChIKeyJFTCOJHHDFLHNV-QVKFZJNVSA-N
XLogP6.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607795
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 3901381
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 41044858
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 2436379) is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is C[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is JFTCOJHHDFLHNV-QVKFZJNVSA-N. The full InChI is InChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33)/t15-,21-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 519.81 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2436379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).