[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C21H21Cl3N2O4 — CID 55926372

IUPAC[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N2O4/c1-11(15-9-8-14(22)10-18(15)24)25-19(27)13(3)30-21(29)12(2)26-20(28)16-6-4-5-7-17(16)23/h4-13H,1-3H3,(H,25,27)(H,26,28)/t11?,12-,13?/m0/s1
InChIKeyKJCKAPRNFRWQMO-CPCZMJQVSA-N
MW471.77 g/mol
LogP4.57
Rot. Bonds7

About [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55926372) has the molecular formula C21H21Cl3N2O4 and a molecular weight of 471.77 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55926372
Molecular FormulaC21H21Cl3N2O4
Molecular Weight471.77 g/mol
Exact Mass470.06
IUPAC Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl3N2O4/c1-11(15-9-8-14(22)10-18(15)24)25-19(27)13(3)30-21(29)12(2)26-20(28)16-6-4-5-7-17(16)23/h4-13H,1-3H3,(H,25,27)(H,26,28)/t11?,12-,13?/m0/s1
InChIKeyKJCKAPRNFRWQMO-CPCZMJQVSA-N
XLogP4.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.77
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
propan-2-yl 2-[(2,4-dichlorobenzoyl)amino]propanoate
CID 110191872
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenoxy)propanamide
CID 7501082
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8927833
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307038

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55926372) is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is KJCKAPRNFRWQMO-CPCZMJQVSA-N. The full InChI is InChI=1S/C21H21Cl3N2O4/c1-11(15-9-8-14(22)10-18(15)24)25-19(27)13(3)30-21(29)12(2)26-20(28)16-6-4-5-7-17(16)23/h4-13H,1-3H3,(H,25,27)(H,26,28)/t11?,12-,13?/m0/s1.
What are the key properties of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 471.77 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55926372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).