CID 159356901

C16H31BN3O5 — CID 159356901

IUPAC—
SMILESC[C@H](N)C(=O)N1CCCC12CCC(N)(C(=O)O)C(CCC[B]O)C2.O
InChIInChI=1S/C16H29BN3O4.H2O/c1-11(18)13(21)20-9-3-5-15(20)6-7-16(19,14(22)23)12(10-15)4-2-8-17-24;/h11-12,24H,2-10,18-19H2,1H3,(H,22,23);1H2/t11-,12?,15?,16?;/m0./s1
InChIKeyGIMLQJLEXPJALN-KCWGDGKWSA-N
MW356.25 g/mol
LogP-0.74
Rot. Bonds6

About CID 159356901

CID 159356901 (PubChem CID 159356901) has the molecular formula C16H31BN3O5 and a molecular weight of 356.25 g/mol.

Molecular Properties

Compound NameCID 159356901
PubChem CID159356901
Molecular FormulaC16H31BN3O5
Molecular Weight356.25 g/mol
Exact Mass356.24
IUPAC Name—
SMILESC[C@H](N)C(=O)N1CCCC12CCC(N)(C(=O)O)C(CCC[B]O)C2.O
InChIInChI=1S/C16H29BN3O4.H2O/c1-11(18)13(21)20-9-3-5-15(20)6-7-16(19,14(22)23)12(10-15)4-2-8-17-24;/h11-12,24H,2-10,18-19H2,1H3,(H,22,23);1H2/t11-,12?,15?,16?;/m0./s1
InChIKeyGIMLQJLEXPJALN-KCWGDGKWSA-N
XLogP-0.74
TPSA161.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 5-0.74
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

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2-amino-1-(7-oxa-1-azaspiro[4.4]nonan-1-yl)propan-1-one
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(2R)-1-[(2S)-2-aminopropanoyl]-2-cyclohexylpyrrolidine-2-carboxylic acid
CID 18337685
1-(2-aminopropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597343
CID 158195720
CID 158195720
CID 158195721
CID 158195721
(3R,4S)-4-amino-3-(3-oxoboranylpropyl)piperidine-4-carboxylic acid
CID 123265170
1-(3-aminobutanoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976097
CID 175390932
CID 175390932
(3S)-3-amino-1-(2-aminopropanoyl)piperidine-3-carboxylic acid
CID 167074767
1-[2-(aminomethyl)-4-methylpentanoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106976004
2-amino-1-(4-azaspiro[2.4]heptan-4-yl)ethanone
CID 154535282

Frequently Asked Questions

What is the IUPAC name of CID 159356901?
The IUPAC name of CID 159356901 (CID 159356901) is not available.
What is the SMILES notation for CID 159356901?
The canonical SMILES for CID 159356901 is C[C@H](N)C(=O)N1CCCC12CCC(N)(C(=O)O)C(CCC[B]O)C2.O.
What is the InChIKey of CID 159356901?
The InChIKey is GIMLQJLEXPJALN-KCWGDGKWSA-N. The full InChI is InChI=1S/C16H29BN3O4.H2O/c1-11(18)13(21)20-9-3-5-15(20)6-7-16(19,14(22)23)12(10-15)4-2-8-17-24;/h11-12,24H,2-10,18-19H2,1H3,(H,22,23);1H2/t11-,12?,15?,16?;/m0./s1.
What are the key properties of CID 159356901?
CID 159356901 has a molecular weight of 356.25 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159356901 is sourced from PubChem (CID 159356901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).