methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate

C17H31N3O6 — CID 89292971

IUPACmethyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate
SMILESCCCCCCNC(=O)C(CCC(=O)OC)NC(=O)CN(C)C(=O)CO
InChIInChI=1S/C17H31N3O6/c1-4-5-6-7-10-18-17(25)13(8-9-16(24)26-3)19-14(22)11-20(2)15(23)12-21/h13,21H,4-12H2,1-3H3,(H,18,25)(H,19,22)
InChIKeyKBJLWSGGFGIQAF-UHFFFAOYSA-N
MW373.45 g/mol
LogP-0.43
Rot. Bonds13

About methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate

methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate (PubChem CID 89292971) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate
PubChem CID89292971
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Namemethyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate
SMILESCCCCCCNC(=O)C(CCC(=O)OC)NC(=O)CN(C)C(=O)CO
InChIInChI=1S/C17H31N3O6/c1-4-5-6-7-10-18-17(25)13(8-9-16(24)26-3)19-14(22)11-20(2)15(23)12-21/h13,21H,4-12H2,1-3H3,(H,18,25)(H,19,22)
InChIKeyKBJLWSGGFGIQAF-UHFFFAOYSA-N
XLogP-0.43
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate (CID 89292971) is methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate is CCCCCCNC(=O)C(CCC(=O)OC)NC(=O)CN(C)C(=O)CO.
What is the InChIKey of methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate?
The InChIKey is KBJLWSGGFGIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-4-5-6-7-10-18-17(25)13(8-9-16(24)26-3)19-14(22)11-20(2)15(23)12-21/h13,21H,4-12H2,1-3H3,(H,18,25)(H,19,22).
What are the key properties of methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate?
methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate has a molecular weight of 373.45 g/mol, XLogP of -0.43, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hexylamino)-4-[[2-[(2-hydroxyacetyl)-methylamino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 89292971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).