4-[(6-amino-3-pyridinyl)amino]butanoic acid

C9H13N3O2 — CID 117044632

IUPAC4-[(6-amino-3-pyridinyl)amino]butanoic acid
SMILESNc1ccc(NCCCC(=O)O)cn1
InChIInChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14)
InChIKeyPGVUPTRSXTZTQU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.94
Rot. Bonds5

About 4-[(6-amino-3-pyridinyl)amino]butanoic acid

4-[(6-amino-3-pyridinyl)amino]butanoic acid (PubChem CID 117044632) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(6-amino-3-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-amino-3-pyridinyl)amino]butanoic acid
PubChem CID117044632
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-[(6-amino-3-pyridinyl)amino]butanoic acid
SMILESNc1ccc(NCCCC(=O)O)cn1
InChIInChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14)
InChIKeyPGVUPTRSXTZTQU-UHFFFAOYSA-N
XLogP0.94
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Pyridyl)succinamic acid
CID 697037
4-Oxo-4-(2-pyridinylamino)butanoic acid
CID 675093
Pentanoic acid (5-pentanoylamino-pyridin-2-yl)-amide
CID 649725
N-(2-Pyridyl)glycine
CID 193885
3-N-methylpyridine-2,3-diamine
CID 12238404
2-[(6-Aminopyridin-3-yl)(methyl)amino]ethan-1-ol
CID 28477444
1H,2H,3H,4H,5H-pyrido(2,3-b)(1,4)diazepin-2-one
CID 50990304
N2,N2,N3-trimethylpyridine-2,3-diamine
CID 63091438
N-(2-aminopyridin-3-yl)acetamide
CID 15171503
Pentanoic acid (5-isobutyrylamino-pyridin-2-yl)-amide
CID 652780
Methyl 4-[(3-nitropyridin-2-yl)amino]butanoate
CID 3537782
4-[(3-Nitro-2-pyridinyl)amino]butanoic acid
CID 2764382

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-[(6-amino-3-pyridinyl)amino]butanoic acid (CID 117044632) is 4-[(6-amino-3-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-amino-3-pyridinyl)amino]butanoic acid is Nc1ccc(NCCCC(=O)O)cn1.
What is the InChIKey of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The InChIKey is PGVUPTRSXTZTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14).
What are the key properties of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
4-[(6-amino-3-pyridinyl)amino]butanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 117044632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).