ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate

C20H42N4O3 — CID 11976853

IUPACethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
SMILESCCCCCCCCCCCC(=O)NC(CCCNC(N)N)C(=O)OCC
InChIInChI=1S/C20H42N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17,20,23H,3-16,21-22H2,1-2H3,(H,24,25)
InChIKeyUFXRMDNPADHULY-UHFFFAOYSA-N
MW386.58 g/mol
LogP2.53
Rot. Bonds18

About ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate

ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate (PubChem CID 11976853) has the molecular formula C20H42N4O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
PubChem CID11976853
Molecular FormulaC20H42N4O3
Molecular Weight386.58 g/mol
Exact Mass386.33
IUPAC Nameethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate
SMILESCCCCCCCCCCCC(=O)NC(CCCNC(N)N)C(=O)OCC
InChIInChI=1S/C20H42N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17,20,23H,3-16,21-22H2,1-2H3,(H,24,25)
InChIKeyUFXRMDNPADHULY-UHFFFAOYSA-N
XLogP2.53
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 52.53
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-[[amino(ethylamino)methyl]amino]-2-(undecanoylamino)pentanoate
CID 90752970
ethyl 5-(aminomethylamino)-2-(undecanoylamino)pentanoate
CID 126551698
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
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
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 (2S)-6-(methylamino)-2-(pentanoylamino)hexanoate
CID 59070658
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
amino 2-(hexanoylamino)hexanoate
CID 175280539

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate?
The IUPAC name of ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate (CID 11976853) is ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate.
What is the SMILES notation for ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate?
The canonical SMILES for ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate is CCCCCCCCCCCC(=O)NC(CCCNC(N)N)C(=O)OCC.
What is the InChIKey of ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate?
The InChIKey is UFXRMDNPADHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17,20,23H,3-16,21-22H2,1-2H3,(H,24,25).
What are the key properties of ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate?
ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate has a molecular weight of 386.58 g/mol, XLogP of 2.53, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylamino)-2-(dodecanoylamino)pentanoate is sourced from PubChem (CID 11976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).