(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid

C9H19N3O2 — CID 57253327

IUPAC(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
SMILESC/C(N)=N\CCCC[C@H](N)CC(=O)O
InChIInChI=1S/C9H19N3O2/c1-7(10)12-5-3-2-4-8(11)6-9(13)14/h8H,2-6,11H2,1H3,(H2,10,12)(H,13,14)/t8-/m0/s1
InChIKeyFBBDBXGLPTYCIE-QMMMGPOBSA-N
MW201.27 g/mol
LogP0.34
Rot. Bonds7

About (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid

(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid (PubChem CID 57253327) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
PubChem CID57253327
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
SMILESC/C(N)=N\CCCC[C@H](N)CC(=O)O
InChIInChI=1S/C9H19N3O2/c1-7(10)12-5-3-2-4-8(11)6-9(13)14/h8H,2-6,11H2,1H3,(H2,10,12)(H,13,14)/t8-/m0/s1
InChIKeyFBBDBXGLPTYCIE-QMMMGPOBSA-N
XLogP0.34
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
(2S,3S)-3-amino-7-(1-aminoethylideneamino)-2-hydroxyheptanoic acid
CID 20638014
3-aminononanoic acid
CID 2832746
3,7-diaminoheptanoic acid
CID 4695301
3-aminodocosanedioic acid
CID 57269564
3-amino-12-hydroxydodecanoic acid
CID 146253643
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434
(3R)-3,7-diaminoheptanoic acid;dihydrochloride
CID 121234002
3-amino-7-(methylamino)heptanoic acid
CID 20510151
(2R)-5-(1-aminoethylideneamino)-2-methylpentanoic acid
CID 90976628

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid?
The IUPAC name of (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid (CID 57253327) is (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid.
What is the SMILES notation for (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid?
The canonical SMILES for (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid is C/C(N)=N\CCCC[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid?
The InChIKey is FBBDBXGLPTYCIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(10)12-5-3-2-4-8(11)6-9(13)14/h8H,2-6,11H2,1H3,(H2,10,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid?
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid is sourced from PubChem (CID 57253327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).