(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid

C8H16N4O3 — CID 87499595

IUPAC(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
SMILESCC(=O)C(CN=C(N)N)C[C@H](N)C(=O)O
InChIInChI=1S/C8H16N4O3/c1-4(13)5(3-12-8(10)11)2-6(9)7(14)15/h5-6H,2-3,9H2,1H3,(H,14,15)(H4,10,11,12)/t5?,6-/m0/s1
InChIKeyBFLKIYNAWMVSDY-GDVGLLTNSA-N
MW216.24 g/mol
LogP-1.73
Rot. Bonds6

About (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid

(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid (PubChem CID 87499595) has the molecular formula C8H16N4O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
PubChem CID87499595
Molecular FormulaC8H16N4O3
Molecular Weight216.24 g/mol
Exact Mass216.12
IUPAC Name(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid
SMILESCC(=O)C(CN=C(N)N)C[C@H](N)C(=O)O
InChIInChI=1S/C8H16N4O3/c1-4(13)5(3-12-8(10)11)2-6(9)7(14)15/h5-6H,2-3,9H2,1H3,(H,14,15)(H4,10,11,12)/t5?,6-/m0/s1
InChIKeyBFLKIYNAWMVSDY-GDVGLLTNSA-N
XLogP-1.73
TPSA144.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(E)-2-amino-7-(diaminomethylideneamino)-4,5-dimethylhept-4-enoic acid
CID 46700879
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate
CID 57189419
(2R,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
CID 5318222
(2S)-2-amino-3-(diaminomethylideneamino)propanamide
CID 149104160
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-[(diaminomethylideneamino)methyl]-5,5-dimethylhexanoic acid
CID 162252165
(2S)-2-amino-5-(diaminomethylideneamino)-4-phenoxypentanoic acid
CID 70071233
2-amino-4-(aminomethyl)pentanedioic acid
CID 22326353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid (CID 87499595) is (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid is CC(=O)C(CN=C(N)N)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid?
The InChIKey is BFLKIYNAWMVSDY-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H16N4O3/c1-4(13)5(3-12-8(10)11)2-6(9)7(14)15/h5-6H,2-3,9H2,1H3,(H,14,15)(H4,10,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid?
(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid has a molecular weight of 216.24 g/mol, XLogP of -1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(diaminomethylideneamino)methyl]-5-oxohexanoic acid is sourced from PubChem (CID 87499595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).