methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate

C22H26ClN3O4 — CID 56515220

IUPACmethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-26(15-16-6-4-3-5-7-16)22(29)24-13-12-20(27)25-19(14-21(28)30-2)17-8-10-18(23)11-9-17/h3-11,19H,12-15H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyPVRROIMFOOTOOE-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.29
Rot. Bonds9

About methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate

methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate (PubChem CID 56515220) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
PubChem CID56515220
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Namemethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-26(15-16-6-4-3-5-7-16)22(29)24-13-12-20(27)25-19(14-21(28)30-2)17-8-10-18(23)11-9-17/h3-11,19H,12-15H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyPVRROIMFOOTOOE-UHFFFAOYSA-N
XLogP3.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate 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

ethyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 56581674
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-chlorophenyl)cyclobutyl]propanamide
CID 166222378
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
methyl 3-[3-(3-chlorophenoxy)propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55668550
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(4-chlorophenyl)cyclobutyl]propanamide
CID 56581609
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]propanamide
CID 56516603
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate (CID 56515220) is methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)CCNC(=O)N(C)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate?
The InChIKey is PVRROIMFOOTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-26(15-16-6-4-3-5-7-16)22(29)24-13-12-20(27)25-19(14-21(28)30-2)17-8-10-18(23)11-9-17/h3-11,19H,12-15H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate?
methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate has a molecular weight of 431.92 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 56515220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).