CID 173497864

C15H22BN3O4S — CID 173497864

IUPAC—
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OCC(C)c1cc([B])cs1
InChIInChI=1S/C15H22BN3O4S/c1-9(11-6-10(16)8-24-11)7-22-14(21)19(5)12(17)18-13(20)23-15(2,3)4/h6,8-9H,7H2,1-5H3,(H2,17,18,20)
InChIKeyGVMOXGVKGZSGDQ-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.17
Rot. Bonds3

About CID 173497864

CID 173497864 (PubChem CID 173497864) has the molecular formula C15H22BN3O4S and a molecular weight of 351.24 g/mol.

Molecular Properties

Compound NameCID 173497864
PubChem CID173497864
Molecular FormulaC15H22BN3O4S
Molecular Weight351.24 g/mol
Exact Mass351.14
IUPAC Name—
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OCC(C)c1cc([B])cs1
InChIInChI=1S/C15H22BN3O4S/c1-9(11-6-10(16)8-24-11)7-22-14(21)19(5)12(17)18-13(20)23-15(2,3)4/h6,8-9H,7H2,1-5H3,(H2,17,18,20)
InChIKeyGVMOXGVKGZSGDQ-UHFFFAOYSA-N
XLogP2.17
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173255746
tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225171
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
methyl 2-(4-carbamimidoylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 163226410
tert-butyl N-(furan-2-yl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175510299
tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate
CID 173221239
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177419932
tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173171610
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
CID 141145649
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405

Frequently Asked Questions

What is the IUPAC name of CID 173497864?
The IUPAC name of CID 173497864 (CID 173497864) is not available.
What is the SMILES notation for CID 173497864?
The canonical SMILES for CID 173497864 is [H]/N=C(\NC(=O)OC(C)(C)C)N(C)C(=O)OCC(C)c1cc([B])cs1.
What is the InChIKey of CID 173497864?
The InChIKey is GVMOXGVKGZSGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O4S/c1-9(11-6-10(16)8-24-11)7-22-14(21)19(5)12(17)18-13(20)23-15(2,3)4/h6,8-9H,7H2,1-5H3,(H2,17,18,20).
What are the key properties of CID 173497864?
CID 173497864 has a molecular weight of 351.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173497864 is sourced from PubChem (CID 173497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).