(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid

C13H26N4O3 — CID 171116627

IUPAC(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-2-3-4-5-6-7-11(18)17-10(12(19)20)8-9-16-13(14)15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
InChIKeyJXSPQKNIIIQPBX-JTQLQIEISA-N
MW286.38 g/mol
LogP0.58
Rot. Bonds11

About (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid

(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid (PubChem CID 171116627) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
PubChem CID171116627
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-2-3-4-5-6-7-11(18)17-10(12(19)20)8-9-16-13(14)15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
InChIKeyJXSPQKNIIIQPBX-JTQLQIEISA-N
XLogP0.58
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
(2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid
CID 171116601
(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
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
5-(diaminomethylideneamino)-2-(9-hydroxydec-9-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(7-hydroxyoct-7-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(octanoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(8-oxononanoylamino)pentanoic acid
CID 158159026
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
CID 171116617
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid?
The IUPAC name of (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid (CID 171116627) is (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid is CCCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid?
The InChIKey is JXSPQKNIIIQPBX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N4O3/c1-2-3-4-5-6-7-11(18)17-10(12(19)20)8-9-16-13(14)15/h10H,2-9H2,1H3,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid?
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid has a molecular weight of 286.38 g/mol, XLogP of 0.58, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid is sourced from PubChem (CID 171116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).