CID 167638546

C18H29N3O4 — CID 167638546

IUPAC—
SMILES[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[N-]=[N+]=N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17N3O4.6H2/c19-21-20-16(18(23)25-13-15-9-5-2-6-10-15)11-17(22)24-12-14-7-3-1-4-8-14;;;;;;/h1-10,16H,11-13H2;6*1H/t16-;;;;;;/m0....../s1/i;6*1+1D
InChIKeyOVHKGGRMFTVOST-PVTCRWKRSA-N
MW363.52 g/mol
LogP5.02
Rot. Bonds8

About CID 167638546

CID 167638546 (PubChem CID 167638546) has the molecular formula C18H29N3O4 and a molecular weight of 363.52 g/mol.

Molecular Properties

Compound NameCID 167638546
PubChem CID167638546
Molecular FormulaC18H29N3O4
Molecular Weight363.52 g/mol
Exact Mass363.29
IUPAC Name—
SMILES[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[N-]=[N+]=N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H17N3O4.6H2/c19-21-20-16(18(23)25-13-15-9-5-2-6-10-15)11-17(22)24-12-14-7-3-1-4-8-14;;;;;;/h1-10,16H,11-13H2;6*1H/t16-;;;;;;/m0....../s1/i;6*1+1D
InChIKeyOVHKGGRMFTVOST-PVTCRWKRSA-N
XLogP5.02
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
CID 11209404
benzyl (2S,3S)-2-azido-3-hydroxy-4-methylpentanoate
CID 10849146
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
phenyl 2-azido-3-phenylpropanoate
CID 75291356
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054
benzyl 3-hydroxybutanoate
CID 562226
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
dibenzyl 2-[diamino(hydroxy)methyl]butanedioate
CID 18914860

Frequently Asked Questions

What is the IUPAC name of CID 167638546?
The IUPAC name of CID 167638546 (CID 167638546) is not available.
What is the SMILES notation for CID 167638546?
The canonical SMILES for CID 167638546 is [2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[N-]=[N+]=N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of CID 167638546?
The InChIKey is OVHKGGRMFTVOST-PVTCRWKRSA-N. The full InChI is InChI=1S/C18H17N3O4.6H2/c19-21-20-16(18(23)25-13-15-9-5-2-6-10-15)11-17(22)24-12-14-7-3-1-4-8-14;;;;;;/h1-10,16H,11-13H2;6*1H/t16-;;;;;;/m0....../s1/i;6*1+1D.
What are the key properties of CID 167638546?
CID 167638546 has a molecular weight of 363.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167638546 is sourced from PubChem (CID 167638546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).