2-amino-5-(diaminomethylideneamino)heptanoic acid

C8H18N4O2 — CID 87665653

IUPAC2-amino-5-(diaminomethylideneamino)heptanoic acid
SMILESCCC(CCC(N)C(=O)O)N=C(N)N
InChIInChI=1S/C8H18N4O2/c1-2-5(12-8(10)11)3-4-6(9)7(13)14/h5-6H,2-4,9H2,1H3,(H,13,14)(H4,10,11,12)
InChIKeySHNSLQBJLHNAAV-UHFFFAOYSA-N
MW202.26 g/mol
LogP-0.77
Rot. Bonds6

About 2-amino-5-(diaminomethylideneamino)heptanoic acid

2-amino-5-(diaminomethylideneamino)heptanoic acid (PubChem CID 87665653) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)heptanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)heptanoic acid
PubChem CID87665653
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Name2-amino-5-(diaminomethylideneamino)heptanoic acid
SMILESCCC(CCC(N)C(=O)O)N=C(N)N
InChIInChI=1S/C8H18N4O2/c1-2-5(12-8(10)11)3-4-6(9)7(13)14/h5-6H,2-4,9H2,1H3,(H,13,14)(H4,10,11,12)
InChIKeySHNSLQBJLHNAAV-UHFFFAOYSA-N
XLogP-0.77
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-5-hydroxypentanoic acid
CID 71448989
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2S,5S)-2-amino-5-(diaminomethylideneamino)hexanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23657389
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)heptanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)heptanoic acid (CID 87665653) is 2-amino-5-(diaminomethylideneamino)heptanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)heptanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)heptanoic acid is CCC(CCC(N)C(=O)O)N=C(N)N.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)heptanoic acid?
The InChIKey is SHNSLQBJLHNAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-2-5(12-8(10)11)3-4-6(9)7(13)14/h5-6H,2-4,9H2,1H3,(H,13,14)(H4,10,11,12).
What are the key properties of 2-amino-5-(diaminomethylideneamino)heptanoic acid?
2-amino-5-(diaminomethylideneamino)heptanoic acid has a molecular weight of 202.26 g/mol, XLogP of -0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)heptanoic acid is sourced from PubChem (CID 87665653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).