CID 155701570

C14H27BN2O7S2 — CID 155701570

IUPAC—
SMILES[B]C(O)(CNC(=O)OC(C)(C)C)SSC(O)(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27BN2O7S2/c1-11(2,3)23-9(18)16-7-13(15,20)25-26-14(21,22)8-17-10(19)24-12(4,5)6/h20-22H,7-8H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyCUHHBVBNFRDZPX-UHFFFAOYSA-N
MW410.32 g/mol
LogP0.87
Rot. Bonds7

About CID 155701570

CID 155701570 (PubChem CID 155701570) has the molecular formula C14H27BN2O7S2 and a molecular weight of 410.32 g/mol.

Molecular Properties

Compound NameCID 155701570
PubChem CID155701570
Molecular FormulaC14H27BN2O7S2
Molecular Weight410.32 g/mol
Exact Mass410.14
IUPAC Name—
SMILES[B]C(O)(CNC(=O)OC(C)(C)C)SSC(O)(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H27BN2O7S2/c1-11(2,3)23-9(18)16-7-13(15,20)25-26-14(21,22)8-17-10(19)24-12(4,5)6/h20-22H,7-8H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyCUHHBVBNFRDZPX-UHFFFAOYSA-N
XLogP0.87
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
tert-butyl N-[2-hydroxy-2-(1-methylcyclopropyl)propyl]carbamate
CID 167734232
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
CID 165117112
CID 165117112
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-[(2R)-2-amino-3,3,3-trifluoro-2-methylpropyl]carbamate
CID 178201471
2,2-difluoro-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 178200641

Frequently Asked Questions

What is the IUPAC name of CID 155701570?
The IUPAC name of CID 155701570 (CID 155701570) is not available.
What is the SMILES notation for CID 155701570?
The canonical SMILES for CID 155701570 is [B]C(O)(CNC(=O)OC(C)(C)C)SSC(O)(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of CID 155701570?
The InChIKey is CUHHBVBNFRDZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BN2O7S2/c1-11(2,3)23-9(18)16-7-13(15,20)25-26-14(21,22)8-17-10(19)24-12(4,5)6/h20-22H,7-8H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of CID 155701570?
CID 155701570 has a molecular weight of 410.32 g/mol, XLogP of 0.87, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155701570 is sourced from PubChem (CID 155701570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).