(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C17H15Cl3N2O3 — CID 8608766

IUPAC(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl3N2O3/c18-12-4-1-10(2-5-12)15(22-17(21)24)8-16(23)25-9-11-3-6-13(19)7-14(11)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m1/s1
InChIKeyAKORKVGECQPKIX-OAHLLOKOSA-N
MW401.68 g/mol
LogP4.49
Rot. Bonds6

About (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608766) has the molecular formula C17H15Cl3N2O3 and a molecular weight of 401.68 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608766
Molecular FormulaC17H15Cl3N2O3
Molecular Weight401.68 g/mol
Exact Mass400.01
IUPAC Name(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl3N2O3/c18-12-4-1-10(2-5-12)15(22-17(21)24)8-16(23)25-9-11-3-6-13(19)7-14(11)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m1/s1
InChIKeyAKORKVGECQPKIX-OAHLLOKOSA-N
XLogP4.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807640
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777
(2,4-dichlorophenyl)methyl (2R)-2-(carbamoylamino)propanoate
CID 2375336
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 24648260

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608766) is (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@H](CC(=O)OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is AKORKVGECQPKIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl3N2O3/c18-12-4-1-10(2-5-12)15(22-17(21)24)8-16(23)25-9-11-3-6-13(19)7-14(11)20/h1-7,15H,8-9H2,(H3,21,22,24)/t15-/m1/s1.
What are the key properties of (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 401.68 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).