CID 88582451

C9H18BNO2 — CID 88582451

IUPAC—
SMILES[B]CCCCC(N)(C(=O)O)C(C)C
InChIInChI=1S/C9H18BNO2/c1-7(2)9(11,8(12)13)5-3-4-6-10/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyCJDKCKHHHJSZRS-UHFFFAOYSA-N
MW183.06 g/mol
LogP1.18
Rot. Bonds6

About CID 88582451

CID 88582451 (PubChem CID 88582451) has the molecular formula C9H18BNO2 and a molecular weight of 183.06 g/mol.

Molecular Properties

Compound NameCID 88582451
PubChem CID88582451
Molecular FormulaC9H18BNO2
Molecular Weight183.06 g/mol
Exact Mass183.14
IUPAC Name—
SMILES[B]CCCCC(N)(C(=O)O)C(C)C
InChIInChI=1S/C9H18BNO2/c1-7(2)9(11,8(12)13)5-3-4-6-10/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyCJDKCKHHHJSZRS-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88582451 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-(2-fluoroethyl)-3-methylbutanoic acid
CID 125427224
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2,3-diamino-2-(hydroxymethyl)butanoic acid
CID 22035189
2-amino-2-[2-[2-carboxyethyl(hydroxy)phosphoryl]ethyl]-3-methylbutanoic acid
CID 3739649
2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
CID 88582545
CID 88582545
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-amino-2-(1-hydroxyethyl)-5-methoxy-5-oxopentanoic acid
CID 54109371
2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
CID 18177515
2-amino-2-hydroxy-3-methylbutanoic acid
CID 5320350
CID 88582619
CID 88582619
CID 88582821
CID 88582821

Frequently Asked Questions

What is the IUPAC name of CID 88582451?
The IUPAC name of CID 88582451 (CID 88582451) is not available.
What is the SMILES notation for CID 88582451?
The canonical SMILES for CID 88582451 is [B]CCCCC(N)(C(=O)O)C(C)C.
What is the InChIKey of CID 88582451?
The InChIKey is CJDKCKHHHJSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BNO2/c1-7(2)9(11,8(12)13)5-3-4-6-10/h7H,3-6,11H2,1-2H3,(H,12,13).
What are the key properties of CID 88582451?
CID 88582451 has a molecular weight of 183.06 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582451 is sourced from PubChem (CID 88582451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).