ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate

C19H39N3O3 — CID 126551698

IUPACethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
SMILESCCCCCCCCCCC(=O)NC(CCCNCN)C(=O)OCC
InChIInChI=1S/C19H39N3O3/c1-3-5-6-7-8-9-10-11-14-18(23)22-17(19(24)25-4-2)13-12-15-21-16-20/h17,21H,3-16,20H2,1-2H3,(H,22,23)
InChIKeyLORUXLDJWKCZBA-UHFFFAOYSA-N
MW357.54 g/mol
LogP2.85
Rot. Bonds17

About ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate

ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate (PubChem CID 126551698) has the molecular formula C19H39N3O3 and a molecular weight of 357.54 g/mol. Its IUPAC name is ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
PubChem CID126551698
Molecular FormulaC19H39N3O3
Molecular Weight357.54 g/mol
Exact Mass357.30
IUPAC Nameethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
SMILESCCCCCCCCCCC(=O)NC(CCCNCN)C(=O)OCC
InChIInChI=1S/C19H39N3O3/c1-3-5-6-7-8-9-10-11-14-18(23)22-17(19(24)25-4-2)13-12-15-21-16-20/h17,21H,3-16,20H2,1-2H3,(H,22,23)
InChIKeyLORUXLDJWKCZBA-UHFFFAOYSA-N
XLogP2.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
ethyl 5-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate
CID 90752970
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
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
propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
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
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate?
The IUPAC name of ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate (CID 126551698) is ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate.
What is the SMILES notation for ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate?
The canonical SMILES for ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate is CCCCCCCCCCC(=O)NC(CCCNCN)C(=O)OCC.
What is the InChIKey of ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate?
The InChIKey is LORUXLDJWKCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O3/c1-3-5-6-7-8-9-10-11-14-18(23)22-17(19(24)25-4-2)13-12-15-21-16-20/h17,21H,3-16,20H2,1-2H3,(H,22,23).
What are the key properties of ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate?
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate has a molecular weight of 357.54 g/mol, XLogP of 2.85, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate is sourced from PubChem (CID 126551698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).