CID 164549514

C21H35BN2O4 — CID 164549514

IUPAC—
SMILESCC.NC(Cc1ccc(O)cc1)C(=O)NCC1CCCCC1C(=O)O.[B]CC
InChIInChI=1S/C17H24N2O4.C2H5B.C2H6/c18-15(9-11-5-7-13(20)8-6-11)16(21)19-10-12-3-1-2-4-14(12)17(22)23;1-2-3;1-2/h5-8,12,14-15,20H,1-4,9-10,18H2,(H,19,21)(H,22,23);2H2,1H3;1-2H3
InChIKeyIPQFPJQPUUIAKS-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.89
Rot. Bonds6

About CID 164549514

CID 164549514 (PubChem CID 164549514) has the molecular formula C21H35BN2O4 and a molecular weight of 390.33 g/mol.

Molecular Properties

Compound NameCID 164549514
PubChem CID164549514
Molecular FormulaC21H35BN2O4
Molecular Weight390.33 g/mol
Exact Mass390.27
IUPAC Name—
SMILESCC.NC(Cc1ccc(O)cc1)C(=O)NCC1CCCCC1C(=O)O.[B]CC
InChIInChI=1S/C17H24N2O4.C2H5B.C2H6/c18-15(9-11-5-7-13(20)8-6-11)16(21)19-10-12-3-1-2-4-14(12)17(22)23;1-2-3;1-2/h5-8,12,14-15,20H,1-4,9-10,18H2,(H,19,21)(H,22,23);2H2,1H3;1-2H3
InChIKeyIPQFPJQPUUIAKS-UHFFFAOYSA-N
XLogP2.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164549432
CID 164549432
2-[[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549463
(2S)-2-amino-N-[(2-methylcyclopropyl)methyl]-3-phenylpropanamide
CID 103795240
2-[[(2-amino-4-oxobutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 167138546
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)propanamide
CID 104905171
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104905375
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
(2S)-2-amino-N-(1-cyclobutylethyl)-3-(4-hydroxyphenyl)propanamide
CID 104871348
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108

Frequently Asked Questions

What is the IUPAC name of CID 164549514?
The IUPAC name of CID 164549514 (CID 164549514) is not available.
What is the SMILES notation for CID 164549514?
The canonical SMILES for CID 164549514 is CC.NC(Cc1ccc(O)cc1)C(=O)NCC1CCCCC1C(=O)O.[B]CC.
What is the InChIKey of CID 164549514?
The InChIKey is IPQFPJQPUUIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C2H5B.C2H6/c18-15(9-11-5-7-13(20)8-6-11)16(21)19-10-12-3-1-2-4-14(12)17(22)23;1-2-3;1-2/h5-8,12,14-15,20H,1-4,9-10,18H2,(H,19,21)(H,22,23);2H2,1H3;1-2H3.
What are the key properties of CID 164549514?
CID 164549514 has a molecular weight of 390.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164549514 is sourced from PubChem (CID 164549514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).