methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate

C15H31N3O3 — CID 5184575

IUPACmethyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate
SMILESCCN(CC)CCCNC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C15H31N3O3/c1-6-18(7-2)10-8-9-16-15(20)17-13(11-12(3)4)14(19)21-5/h12-13H,6-11H2,1-5H3,(H2,16,17,20)
InChIKeyITEVHAKHSYCJDM-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.61
Rot. Bonds10

About methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate

methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate (PubChem CID 5184575) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate
PubChem CID5184575
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Namemethyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate
SMILESCCN(CC)CCCNC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C15H31N3O3/c1-6-18(7-2)10-8-9-16-15(20)17-13(11-12(3)4)14(19)21-5/h12-13H,6-11H2,1-5H3,(H2,16,17,20)
InChIKeyITEVHAKHSYCJDM-UHFFFAOYSA-N
XLogP1.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
methyl 2-[3-(diethylamino)propylamino]butanoate
CID 115352179
(2R)-5-amino-2-[3-(diethylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107830495
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
CID 59469735
1-[3-(diethylamino)propyl]-3-(methoxymethyl)urea
CID 108893604
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807
2-hydroxy-3-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]propanoic acid
CID 66164909
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2166224
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2914892
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate (CID 5184575) is methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate is CCN(CC)CCCNC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate?
The InChIKey is ITEVHAKHSYCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-6-18(7-2)10-8-9-16-15(20)17-13(11-12(3)4)14(19)21-5/h12-13H,6-11H2,1-5H3,(H2,16,17,20).
What are the key properties of methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate?
methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate has a molecular weight of 301.43 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 5184575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).