methyl 2-(octylcarbamoylamino)pentanoate

C15H30N2O3 — CID 88893462

IUPACmethyl 2-(octylcarbamoylamino)pentanoate
SMILESCCCCCCCCNC(=O)NC(CCC)C(=O)OC
InChIInChI=1S/C15H30N2O3/c1-4-6-7-8-9-10-12-16-15(19)17-13(11-5-2)14(18)20-3/h13H,4-12H2,1-3H3,(H2,16,17,19)
InChIKeyJWSRFCGALAPURN-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.99
Rot. Bonds11

About methyl 2-(octylcarbamoylamino)pentanoate

methyl 2-(octylcarbamoylamino)pentanoate (PubChem CID 88893462) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 2-(octylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-(octylcarbamoylamino)pentanoate
PubChem CID88893462
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namemethyl 2-(octylcarbamoylamino)pentanoate
SMILESCCCCCCCCNC(=O)NC(CCC)C(=O)OC
InChIInChI=1S/C15H30N2O3/c1-4-6-7-8-9-10-12-16-15(19)17-13(11-5-2)14(18)20-3/h13H,4-12H2,1-3H3,(H2,16,17,19)
InChIKeyJWSRFCGALAPURN-UHFFFAOYSA-N
XLogP2.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
1-heptan-4-yl-3-pentylurea
CID 123857321
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
1-hexyl-3-propan-2-ylurea
CID 23264656
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
CID 132968908
methyl 2-acetamidooctanoate
CID 6429509
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288

Frequently Asked Questions

What is the IUPAC name of methyl 2-(octylcarbamoylamino)pentanoate?
The IUPAC name of methyl 2-(octylcarbamoylamino)pentanoate (CID 88893462) is methyl 2-(octylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl 2-(octylcarbamoylamino)pentanoate?
The canonical SMILES for methyl 2-(octylcarbamoylamino)pentanoate is CCCCCCCCNC(=O)NC(CCC)C(=O)OC.
What is the InChIKey of methyl 2-(octylcarbamoylamino)pentanoate?
The InChIKey is JWSRFCGALAPURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-6-7-8-9-10-12-16-15(19)17-13(11-5-2)14(18)20-3/h13H,4-12H2,1-3H3,(H2,16,17,19).
What are the key properties of methyl 2-(octylcarbamoylamino)pentanoate?
methyl 2-(octylcarbamoylamino)pentanoate has a molecular weight of 286.42 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octylcarbamoylamino)pentanoate is sourced from PubChem (CID 88893462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).