methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate

C21H30ClN3O4 — CID 55513615

IUPACmethyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O4/c1-29-20(27)14-18(15-9-11-16(22)12-10-15)25-19(26)8-5-13-23-21(28)24-17-6-3-2-4-7-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyRWYSLXNUUWEBID-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.47
Rot. Bonds9

About methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate

methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate (PubChem CID 55513615) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate
PubChem CID55513615
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O4/c1-29-20(27)14-18(15-9-11-16(22)12-10-15)25-19(26)8-5-13-23-21(28)24-17-6-3-2-4-7-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,25,26)(H2,23,24,28)
InChIKeyRWYSLXNUUWEBID-UHFFFAOYSA-N
XLogP3.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46657480
2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
CID 119113414
N-[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-4-(cyclohexylcarbamoylamino)butanamide
CID 52506860
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
N-butan-2-yl-4-(cyclohexylcarbamoylamino)butanamide
CID 134056980
3-(cyclohexylcarbamoylamino)-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 18146670
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-cyclohexylurea
CID 14458365
N-[(2S)-1-aminopropan-2-yl]-4-(cyclohexylcarbamoylamino)butanamide;hydrochloride
CID 120505486
methyl 3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 56515220
methyl 3-[3-(3-chlorophenoxy)propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55668550
3-(cyclohexylcarbamoylamino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 25469560

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate (CID 55513615) is methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate is COC(=O)CC(NC(=O)CCCNC(=O)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate?
The InChIKey is RWYSLXNUUWEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-29-20(27)14-18(15-9-11-16(22)12-10-15)25-19(26)8-5-13-23-21(28)24-17-6-3-2-4-7-17/h9-12,17-18H,2-8,13-14H2,1H3,(H,25,26)(H2,23,24,28).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate?
methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate has a molecular weight of 423.94 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate is sourced from PubChem (CID 55513615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).