5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid

C16H34N4O6 — CID 59610079

IUPAC5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid
SMILESCCOCC(C)OCCOCC(O)CNC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H34N4O6/c1-3-24-10-12(2)26-8-7-25-11-13(21)9-20-14(15(22)23)5-4-6-19-16(17)18/h12-14,20-21H,3-11H2,1-2H3,(H,22,23)(H4,17,18,19)
InChIKeyDMAPNQMDNQCDSC-UHFFFAOYSA-N
MW378.47 g/mol
LogP-1.10
Rot. Bonds17

About 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid (PubChem CID 59610079) has the molecular formula C16H34N4O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid
PubChem CID59610079
Molecular FormulaC16H34N4O6
Molecular Weight378.47 g/mol
Exact Mass378.25
IUPAC Name5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid
SMILESCCOCC(C)OCCOCC(O)CNC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H34N4O6/c1-3-24-10-12(2)26-8-7-25-11-13(21)9-20-14(15(22)23)5-4-6-19-16(17)18/h12-14,20-21H,3-11H2,1-2H3,(H,22,23)(H4,17,18,19)
InChIKeyDMAPNQMDNQCDSC-UHFFFAOYSA-N
XLogP-1.10
TPSA161.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-5-(diaminomethylideneamino)-2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]pentanoic acid
CID 87456042
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
5-(diaminomethylideneamino)-2-(fluoromethylamino)pentanoic acid
CID 88629347
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
CID 175413183
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 90473494
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
CID 174652219

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid (CID 59610079) is 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid is CCOCC(C)OCCOCC(O)CNC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid?
The InChIKey is DMAPNQMDNQCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O6/c1-3-24-10-12(2)26-8-7-25-11-13(21)9-20-14(15(22)23)5-4-6-19-16(17)18/h12-14,20-21H,3-11H2,1-2H3,(H,22,23)(H4,17,18,19).
What are the key properties of 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of -1.10, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]-2-hydroxypropyl]amino]pentanoic acid is sourced from PubChem (CID 59610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).