ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate

C21H30N2O6 — CID 23240732

IUPACethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyODIICCQEAZXXEI-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.35
Rot. Bonds11

About ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate

ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate (PubChem CID 23240732) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate
PubChem CID23240732
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nameethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate
SMILESCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
InChIKeyODIICCQEAZXXEI-UHFFFAOYSA-N
XLogP2.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate?
The IUPAC name of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate (CID 23240732) is ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate.
What is the SMILES notation for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate?
The canonical SMILES for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate is CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate?
The InChIKey is ODIICCQEAZXXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27).
What are the key properties of ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate?
ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate has a molecular weight of 406.48 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopentanoate is sourced from PubChem (CID 23240732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).