methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate

C20H22Cl2N2O3 — CID 3718522

IUPACmethyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-12(2)13-4-6-14(7-5-13)18(11-19(25)27-3)24-20(26)23-17-9-8-15(21)10-16(17)22/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26)
InChIKeyYSDBBLSKVHQPRP-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.54
Rot. Bonds6

About methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate

methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 3718522) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate
PubChem CID3718522
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Namemethyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-12(2)13-4-6-14(7-5-13)18(11-19(25)27-3)24-20(26)23-17-9-8-15(21)10-16(17)22/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26)
InChIKeyYSDBBLSKVHQPRP-UHFFFAOYSA-N
XLogP5.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]propanoate
CID 95299978
(2R)-N-(2,4-dichlorophenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 9238690
methyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)propanoate
CID 55440377
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
methyl N-(2-chloro-4-propan-2-ylphenyl)carbamate
CID 10331339
1-(2,4-dichlorophenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 75811590
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339
methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439490
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate (CID 3718522) is methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate is COC(=O)CC(NC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is YSDBBLSKVHQPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-12(2)13-4-6-14(7-5-13)18(11-19(25)27-3)24-20(26)23-17-9-8-15(21)10-16(17)22/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate?
methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 409.31 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorophenyl)carbamoylamino]-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 3718522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).