3,4-diamino-4-pyridin-3-ylbutanoic acid

C9H13N3O2 — CID 116942862

IUPAC3,4-diamino-4-pyridin-3-ylbutanoic acid
SMILESNC(CC(=O)O)C(N)c1cccnc1
InChIInChI=1S/C9H13N3O2/c10-7(4-8(13)14)9(11)6-2-1-3-12-5-6/h1-3,5,7,9H,4,10-11H2,(H,13,14)
InChIKeyDBTZVDWRGSGRJW-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.12
Rot. Bonds4

About 3,4-diamino-4-pyridin-3-ylbutanoic acid

3,4-diamino-4-pyridin-3-ylbutanoic acid (PubChem CID 116942862) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3,4-diamino-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-pyridin-3-ylbutanoic acid
PubChem CID116942862
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3,4-diamino-4-pyridin-3-ylbutanoic acid
SMILESNC(CC(=O)O)C(N)c1cccnc1
InChIInChI=1S/C9H13N3O2/c10-7(4-8(13)14)9(11)6-2-1-3-12-5-6/h1-3,5,7,9H,4,10-11H2,(H,13,14)
InChIKeyDBTZVDWRGSGRJW-UHFFFAOYSA-N
XLogP-0.12
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
(1S,2S)-1,2-dipyridin-3-ylethane-1,2-diamine
CID 30682697
3-(dimethylamino)-3-pyridin-3-ylpropanoic acid
CID 64526600
(4S)-4-amino-4-pyridin-3-ylbutan-2-one
CID 59038480
3-pyridin-3-yl-3-pyrrol-1-ylpropanoic acid
CID 82471434
2,2-diphenyl-1-pyridin-3-ylethanamine
CID 60923262
3-amino-3-pyridin-3-ylpropanamide;methanamine
CID 144589077
3-amino-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 67329500
3-pyridazin-3-yl-3-pyridin-3-ylpropanoic acid
CID 116833952
(1S,2R)-1-amino-1-pyridin-3-ylbutan-2-ol
CID 130710949
4-amino-4-phenyl-1-pyridin-3-ylbutan-2-one
CID 116553063
2-amino-2-phenyl-1-pyridin-3-ylethanol
CID 62720014

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 3,4-diamino-4-pyridin-3-ylbutanoic acid (CID 116942862) is 3,4-diamino-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 3,4-diamino-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 3,4-diamino-4-pyridin-3-ylbutanoic acid is NC(CC(=O)O)C(N)c1cccnc1.
What is the InChIKey of 3,4-diamino-4-pyridin-3-ylbutanoic acid?
The InChIKey is DBTZVDWRGSGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-7(4-8(13)14)9(11)6-2-1-3-12-5-6/h1-3,5,7,9H,4,10-11H2,(H,13,14).
What are the key properties of 3,4-diamino-4-pyridin-3-ylbutanoic acid?
3,4-diamino-4-pyridin-3-ylbutanoic acid has a molecular weight of 195.22 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 116942862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).