(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal

C22H46N4O3 — CID 175413183

IUPAC(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
SMILESCCCCCCCCCCCCCC=O.CCN[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28O.C8H18N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-11-6(7(13)14)4-3-5-12-8(9)10/h14H,2-13H2,1H3;6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12)/t;6-/m.0/s1
InChIKeyMOCJPBUPHZLSEI-ZCMDIHMWSA-N
MW414.64 g/mol
LogP3.99
Rot. Bonds19

About (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal

(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal (PubChem CID 175413183) has the molecular formula C22H46N4O3 and a molecular weight of 414.64 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
PubChem CID175413183
Molecular FormulaC22H46N4O3
Molecular Weight414.64 g/mol
Exact Mass414.36
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
SMILESCCCCCCCCCCCCCC=O.CCN[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28O.C8H18N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-11-6(7(13)14)4-3-5-12-8(9)10/h14H,2-13H2,1H3;6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12)/t;6-/m.0/s1
InChIKeyMOCJPBUPHZLSEI-ZCMDIHMWSA-N
XLogP3.99
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2S)-5-(diaminomethylideneamino)-2-(hexadecylamino)pentanoic acid;phosphoric acid
CID 174589082
(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
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
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
ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
CID 145435424

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal (CID 175413183) is (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal is CCCCCCCCCCCCCC=O.CCN[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal?
The InChIKey is MOCJPBUPHZLSEI-ZCMDIHMWSA-N. The full InChI is InChI=1S/C14H28O.C8H18N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-2-11-6(7(13)14)4-3-5-12-8(9)10/h14H,2-13H2,1H3;6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12)/t;6-/m.0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal?
(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal has a molecular weight of 414.64 g/mol, XLogP of 3.99, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal is sourced from PubChem (CID 175413183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).