ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate

C21H44N4O3 — CID 90752970

IUPACethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate
SMILESCCCCCCCCCCC(=O)NC(CCCNC(N)NCC)C(=O)OCC
InChIInChI=1S/C21H44N4O3/c1-4-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28-6-3)15-14-17-24-21(22)23-5-2/h18,21,23-24H,4-17,22H2,1-3H3,(H,25,26)
InChIKeyICUPIWVTLDCEKN-UHFFFAOYSA-N
MW400.61 g/mol
LogP2.79
Rot. Bonds19

About ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate

ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate (PubChem CID 90752970) has the molecular formula C21H44N4O3 and a molecular weight of 400.61 g/mol. Its IUPAC name is ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate
PubChem CID90752970
Molecular FormulaC21H44N4O3
Molecular Weight400.61 g/mol
Exact Mass400.34
IUPAC Nameethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate
SMILESCCCCCCCCCCC(=O)NC(CCCNC(N)NCC)C(=O)OCC
InChIInChI=1S/C21H44N4O3/c1-4-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28-6-3)15-14-17-24-21(22)23-5-2/h18,21,23-24H,4-17,22H2,1-3H3,(H,25,26)
InChIKeyICUPIWVTLDCEKN-UHFFFAOYSA-N
XLogP2.79
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
CID 11976853
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
CID 126551698
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
CID 141478771
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
ethyl (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate?
The IUPAC name of ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate (CID 90752970) is ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate.
What is the SMILES notation for ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate?
The canonical SMILES for ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate is CCCCCCCCCCC(=O)NC(CCCNC(N)NCC)C(=O)OCC.
What is the InChIKey of ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate?
The InChIKey is ICUPIWVTLDCEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O3/c1-4-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28-6-3)15-14-17-24-21(22)23-5-2/h18,21,23-24H,4-17,22H2,1-3H3,(H,25,26).
What are the key properties of ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate?
ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate has a molecular weight of 400.61 g/mol, XLogP of 2.79, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate is sourced from PubChem (CID 90752970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).