methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate

C18H33N3O5 — CID 607811

IUPACmethyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
SMILESCCCCCCCCCC(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-10-11-15(22)21-14(2)18(25)20-12-16(23)19-13-17(24)26-3/h14H,4-13H2,1-3H3,(H,19,23)(H,20,25)(H,21,22)
InChIKeyDCASDXWAVWVOIQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.04
Rot. Bonds14

About methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate

methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate (PubChem CID 607811) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
PubChem CID607811
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Namemethyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate
SMILESCCCCCCCCCC(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-10-11-15(22)21-14(2)18(25)20-12-16(23)19-13-17(24)26-3/h14H,4-13H2,1-3H3,(H,19,23)(H,20,25)(H,21,22)
InChIKeyDCASDXWAVWVOIQ-UHFFFAOYSA-N
XLogP1.04
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]octanamide
CID 162387449
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
methyl 2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetate
CID 54222962
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
methyl 4-[[4-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]disulfanyl]-4-methylpentanoate
CID 144752158
methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate (CID 607811) is methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate is CCCCCCCCCC(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate?
The InChIKey is DCASDXWAVWVOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-10-11-15(22)21-14(2)18(25)20-12-16(23)19-13-17(24)26-3/h14H,4-13H2,1-3H3,(H,19,23)(H,20,25)(H,21,22).
What are the key properties of methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate?
methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate has a molecular weight of 371.48 g/mol, XLogP of 1.04, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(decanoylamino)propanoylamino]acetyl]amino]acetate is sourced from PubChem (CID 607811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).