acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate

C22H44N4O5 — CID 72941622

IUPACacetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC
InChIInChI=1S/C20H40N4O3.C2H4O2/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;1-2(3)4/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H3,(H,3,4)/t17-;/m0./s1
InChIKeyXYXKDWVGRJVEAO-LMOVPXPDSA-N
MW444.62 g/mol
LogP3.10
Rot. Bonds17

About acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate

acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate (PubChem CID 72941622) has the molecular formula C22H44N4O5 and a molecular weight of 444.62 g/mol. Its IUPAC name is acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate.

Molecular Properties

Compound Nameacetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
PubChem CID72941622
Molecular FormulaC22H44N4O5
Molecular Weight444.62 g/mol
Exact Mass444.33
IUPAC Nameacetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC
InChIInChI=1S/C20H40N4O3.C2H4O2/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;1-2(3)4/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H3,(H,3,4)/t17-;/m0./s1
InChIKeyXYXKDWVGRJVEAO-LMOVPXPDSA-N
XLogP3.10
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 20841626
ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
CID 6451753
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The IUPAC name of acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate (CID 72941622) is acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate.
What is the SMILES notation for acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The canonical SMILES for acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate is CC(=O)O.CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.
What is the InChIKey of acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The InChIKey is XYXKDWVGRJVEAO-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H40N4O3.C2H4O2/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;1-2(3)4/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H3,(H,3,4)/t17-;/m0./s1.
What are the key properties of acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate has a molecular weight of 444.62 g/mol, XLogP of 3.10, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate is sourced from PubChem (CID 72941622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).