(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid

C9H19N3O3 — CID 20638014

IUPAC(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
SMILESC/C(N)=N\CCCC[C@H](N)[C@H](O)C(=O)O
InChIInChI=1S/C9H19N3O3/c1-6(10)12-5-3-2-4-7(11)8(13)9(14)15/h7-8,13H,2-5,11H2,1H3,(H2,10,12)(H,14,15)/t7-,8-/m0/s1
InChIKeyXDGBDYCDUXHXDK-YUMQZZPRSA-N
MW217.27 g/mol
LogP-0.69
Rot. Bonds7

About (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid

(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid (PubChem CID 20638014) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
PubChem CID20638014
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
SMILESC/C(N)=N\CCCC[C@H](N)[C@H](O)C(=O)O
InChIInChI=1S/C9H19N3O3/c1-6(10)12-5-3-2-4-7(11)8(13)9(14)15/h7-8,13H,2-5,11H2,1H3,(H2,10,12)(H,14,15)/t7-,8-/m0/s1
InChIKeyXDGBDYCDUXHXDK-YUMQZZPRSA-N
XLogP-0.69
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
(2R,3R)-3-amino-2-hydroxyoctanoic acid
CID 10749769
N'-[(5S)-5-amino-6,7,8-trihydroxyoctyl]ethanimidamide
CID 20638021
(2S,3R)-3-amino-2-hydroxynonanoic acid
CID 87495768
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628
(2S,3S)-3-amino-2-hydroxyhexanoic acid
CID 11205843
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162085050
2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate
CID 142040087
(Z)-2-amino-7-(1-aminoethylideneamino)-4-methylhept-3-enoic acid;dihydrochloride
CID 162334607
(Z,2S)-2-amino-7-(1-aminoethylideneamino)hept-3-enoic acid;dihydrochloride
CID 172867749
4-(1-aminoethylideneamino)-2-ethylbutanoic acid
CID 145476520

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid?
The IUPAC name of (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid (CID 20638014) is (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid.
What is the SMILES notation for (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid?
The canonical SMILES for (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid is C/C(N)=N\CCCC[C@H](N)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid?
The InChIKey is XDGBDYCDUXHXDK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-6(10)12-5-3-2-4-7(11)8(13)9(14)15/h7-8,13H,2-5,11H2,1H3,(H2,10,12)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid?
(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid has a molecular weight of 217.27 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid is sourced from PubChem (CID 20638014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).