2-amino-7-borono-7-pyridin-3-ylheptanoic acid

C12H19BN2O4 — CID 175230962

IUPAC2-amino-7-borono-7-pyridin-3-ylheptanoic acid
SMILESNC(CCCCC(B(O)O)c1cccnc1)C(=O)O
InChIInChI=1S/C12H19BN2O4/c14-11(12(16)17)6-2-1-5-10(13(18)19)9-4-3-7-15-8-9/h3-4,7-8,10-11,18-19H,1-2,5-6,14H2,(H,16,17)
InChIKeyMROJGYNDOQXJPH-UHFFFAOYSA-N
MW266.11 g/mol
LogP0.15
Rot. Bonds8

About 2-amino-7-borono-7-pyridin-3-ylheptanoic acid

2-amino-7-borono-7-pyridin-3-ylheptanoic acid (PubChem CID 175230962) has the molecular formula C12H19BN2O4 and a molecular weight of 266.11 g/mol. Its IUPAC name is 2-amino-7-borono-7-pyridin-3-ylheptanoic acid.

Molecular Properties

Compound Name2-amino-7-borono-7-pyridin-3-ylheptanoic acid
PubChem CID175230962
Molecular FormulaC12H19BN2O4
Molecular Weight266.11 g/mol
Exact Mass266.14
IUPAC Name2-amino-7-borono-7-pyridin-3-ylheptanoic acid
SMILESNC(CCCCC(B(O)O)c1cccnc1)C(=O)O
InChIInChI=1S/C12H19BN2O4/c14-11(12(16)17)6-2-1-5-10(13(18)19)9-4-3-7-15-8-9/h3-4,7-8,10-11,18-19H,1-2,5-6,14H2,(H,16,17)
InChIKeyMROJGYNDOQXJPH-UHFFFAOYSA-N
XLogP0.15
TPSA116.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[(2-pyridin-3-ylacetyl)amino]hexanoic acid
CID 14628128
2-amino-5-[(2-pyridin-3-ylacetyl)amino]pentanoic acid
CID 67328330
2-amino-3-pyridin-3-ylbutanoic acid
CID 83906430
2-amino-3-[[(1R)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 103258248
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
3,4-diamino-4-pyridin-3-ylbutanoic acid
CID 116942862
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-N-(1-pyridin-3-ylethyl)hexanamide
CID 103831911
(2R)-2-amino-N-[(1S)-1-pyridin-3-ylethyl]hexanamide
CID 93339984
4-amino-2,2-dimethyl-4-pyridin-3-ylbutanoic acid
CID 116938534
4-amino-4-pyridin-3-ylbutan-1-ol
CID 85412290

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-borono-7-pyridin-3-ylheptanoic acid?
The IUPAC name of 2-amino-7-borono-7-pyridin-3-ylheptanoic acid (CID 175230962) is 2-amino-7-borono-7-pyridin-3-ylheptanoic acid.
What is the SMILES notation for 2-amino-7-borono-7-pyridin-3-ylheptanoic acid?
The canonical SMILES for 2-amino-7-borono-7-pyridin-3-ylheptanoic acid is NC(CCCCC(B(O)O)c1cccnc1)C(=O)O.
What is the InChIKey of 2-amino-7-borono-7-pyridin-3-ylheptanoic acid?
The InChIKey is MROJGYNDOQXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O4/c14-11(12(16)17)6-2-1-5-10(13(18)19)9-4-3-7-15-8-9/h3-4,7-8,10-11,18-19H,1-2,5-6,14H2,(H,16,17).
What are the key properties of 2-amino-7-borono-7-pyridin-3-ylheptanoic acid?
2-amino-7-borono-7-pyridin-3-ylheptanoic acid has a molecular weight of 266.11 g/mol, XLogP of 0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-borono-7-pyridin-3-ylheptanoic acid is sourced from PubChem (CID 175230962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).