methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate

C22H37N3O3 — CID 4647807

IUPACmethyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
SMILESCCCCN(CCCC)CCCNC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H37N3O3/c1-4-6-15-25(16-7-5-2)17-11-14-23-22(27)24-20(21(26)28-3)18-19-12-9-8-10-13-19/h8-10,12-13,20H,4-7,11,14-18H2,1-3H3,(H2,23,24,27)
InChIKeyPKUQJDURVBTURK-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.36
Rot. Bonds14

About methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate

methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate (PubChem CID 4647807) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
PubChem CID4647807
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Namemethyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
SMILESCCCCN(CCCC)CCCNC(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C22H37N3O3/c1-4-6-15-25(16-7-5-2)17-11-14-23-22(27)24-20(21(26)28-3)18-19-12-9-8-10-13-19/h8-10,12-13,20H,4-7,11,14-18H2,1-3H3,(H2,23,24,27)
InChIKeyPKUQJDURVBTURK-UHFFFAOYSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate 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 (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047
methyl (2S)-2-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-3-phenylpropanoate
CID 102262378
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
CID 139484362
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
2-[2-[2-(butylamino)ethylamino]ethylcarbamoylamino]-3-phenylpropanoic acid
CID 141392105
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate (CID 4647807) is methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate is CCCCN(CCCC)CCCNC(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is PKUQJDURVBTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-4-6-15-25(16-7-5-2)17-11-14-23-22(27)24-20(21(26)28-3)18-19-12-9-8-10-13-19/h8-10,12-13,20H,4-7,11,14-18H2,1-3H3,(H2,23,24,27).
What are the key properties of methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate?
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 391.56 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4647807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).