2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate

C24H46N4O9 — CID 44603344

IUPAC2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H40N4O3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1-2,5-6H,(H,7,8)(H,9,10)/t17-;/m0./s1
InChIKeyDVVJTXHXKBEXIR-LMOVPXPDSA-N
MW534.65 g/mol
LogP0.89
Rot. Bonds20

About 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate

2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate (PubChem CID 44603344) has the molecular formula C24H46N4O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
PubChem CID44603344
Molecular FormulaC24H46N4O9
Molecular Weight534.65 g/mol
Exact Mass534.33
IUPAC Name2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H40N4O3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1-2,5-6H,(H,7,8)(H,9,10)/t17-;/m0./s1
InChIKeyDVVJTXHXKBEXIR-LMOVPXPDSA-N
XLogP0.89
TPSA234.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 50.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
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
(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
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate (CID 44603344) is 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate is CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
The InChIKey is DVVJTXHXKBEXIR-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H40N4O3.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1-2,5-6H,(H,7,8)(H,9,10)/t17-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate?
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate has a molecular weight of 534.65 g/mol, XLogP of 0.89, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate is sourced from PubChem (CID 44603344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).