(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C19H21ClN2O5 — CID 8807640

IUPAC(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccc(OC)c(COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O5/c1-25-15-7-8-17(26-2)13(9-15)11-27-18(23)10-16(22-19(21)24)12-3-5-14(20)6-4-12/h3-9,16H,10-11H2,1-2H3,(H3,21,22,24)/t16-/m1/s1
InChIKeyRWFZIAJHPGWTII-MRXNPFEDSA-N
MW392.84 g/mol
LogP3.20
Rot. Bonds8

About (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8807640) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8807640
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccc(OC)c(COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O5/c1-25-15-7-8-17(26-2)13(9-15)11-27-18(23)10-16(22-19(21)24)12-3-5-14(20)6-4-12/h3-9,16H,10-11H2,1-2H3,(H3,21,22,24)/t16-/m1/s1
InChIKeyRWFZIAJHPGWTII-MRXNPFEDSA-N
XLogP3.20
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541598
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
N-[1-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 43874167
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607008
(2-cyanophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807602
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8807640) is (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is COc1ccc(OC)c(COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is RWFZIAJHPGWTII-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-25-15-7-8-17(26-2)13(9-15)11-27-18(23)10-16(22-19(21)24)12-3-5-14(20)6-4-12/h3-9,16H,10-11H2,1-2H3,(H3,21,22,24)/t16-/m1/s1.
What are the key properties of (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 392.84 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8807640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).