methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate

C20H22ClN3O4 — CID 55803002

IUPACmethyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)CCNC(=O)Nc1ccccc1
InChIInChI=1S/C20H22ClN3O4/c1-28-19(26)14-24(13-15-7-9-16(21)10-8-15)18(25)11-12-22-20(27)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,22,23,27)
InChIKeyCDYIFSMIIBNAPF-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.05
Rot. Bonds8

About methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate

methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate (PubChem CID 55803002) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate
PubChem CID55803002
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)CCNC(=O)Nc1ccccc1
InChIInChI=1S/C20H22ClN3O4/c1-28-19(26)14-24(13-15-7-9-16(21)10-8-15)18(25)11-12-22-20(27)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,22,23,27)
InChIKeyCDYIFSMIIBNAPF-UHFFFAOYSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-3-phenylurea
CID 113067081
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(phenylcarbamoylamino)propanamide
CID 35603930
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
2-methoxyethyl 3-(phenylcarbamoylamino)propanoate
CID 42242981
methyl 2-[(4-chlorophenyl)methyl-(4-iodobenzoyl)amino]acetate
CID 52655224
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
N-benzyl-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113054043
methyl 2-[methyl-[2-(phenylcarbamoylamino)acetyl]amino]acetate
CID 43409770
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
methyl 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetate
CID 55802571
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate (CID 55803002) is methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate is COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)CCNC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate?
The InChIKey is CDYIFSMIIBNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-28-19(26)14-24(13-15-7-9-16(21)10-8-15)18(25)11-12-22-20(27)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,22,23,27).
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate?
methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate has a molecular weight of 403.87 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-[3-(phenylcarbamoylamino)propanoyl]amino]acetate is sourced from PubChem (CID 55803002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).