CID 88918699

C15H22BN3O7S — CID 88918699

IUPAC—
SMILES[B]OC(=O)[C@@H](O/N=C(\C(=O)O)C1CSC(NC(=O)OC(C)(C)C)=N1)C(C)C
InChIInChI=1S/C15H22BN3O7S/c1-7(2)10(12(22)25-16)26-19-9(11(20)21)8-6-27-13(17-8)18-14(23)24-15(3,4)5/h7-8,10H,6H2,1-5H3,(H,20,21)(H,17,18,23)/b19-9-/t8?,10-/m0/s1
InChIKeyUESVWSIRKMFTBY-TURCZQKESA-N
MW399.23 g/mol
LogP1.09
Rot. Bonds6

About CID 88918699

CID 88918699 (PubChem CID 88918699) has the molecular formula C15H22BN3O7S and a molecular weight of 399.23 g/mol.

Molecular Properties

Compound NameCID 88918699
PubChem CID88918699
Molecular FormulaC15H22BN3O7S
Molecular Weight399.23 g/mol
Exact Mass399.13
IUPAC Name—
SMILES[B]OC(=O)[C@@H](O/N=C(\C(=O)O)C1CSC(NC(=O)OC(C)(C)C)=N1)C(C)C
InChIInChI=1S/C15H22BN3O7S/c1-7(2)10(12(22)25-16)26-19-9(11(20)21)8-6-27-13(17-8)18-14(23)24-15(3,4)5/h7-8,10H,6H2,1-5H3,(H,20,21)(H,17,18,23)/b19-9-/t8?,10-/m0/s1
InChIKeyUESVWSIRKMFTBY-TURCZQKESA-N
XLogP1.09
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[(Z)-[2-ethoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylate
CID 88534046
2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 71055961
tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
CID 137450252
methyl 2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10947036
tert-butyl N-[(1S)-2-methyl-1-[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]propyl]carbamate
CID 102095024
methyl (4R)-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10520459
[(2S,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl 2-(4,5-dibutoxy-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 88534108
(2Z)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-2-oxoethoxy]iminoacetic acid
CID 19746669
tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate
CID 144650951
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[3-(4,5-dibutoxy-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydro-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 88534116
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
tert-butyl N-[(4S)-4-(5-amino-3-pyridinyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250605

Frequently Asked Questions

What is the IUPAC name of CID 88918699?
The IUPAC name of CID 88918699 (CID 88918699) is not available.
What is the SMILES notation for CID 88918699?
The canonical SMILES for CID 88918699 is [B]OC(=O)[C@@H](O/N=C(\C(=O)O)C1CSC(NC(=O)OC(C)(C)C)=N1)C(C)C.
What is the InChIKey of CID 88918699?
The InChIKey is UESVWSIRKMFTBY-TURCZQKESA-N. The full InChI is InChI=1S/C15H22BN3O7S/c1-7(2)10(12(22)25-16)26-19-9(11(20)21)8-6-27-13(17-8)18-14(23)24-15(3,4)5/h7-8,10H,6H2,1-5H3,(H,20,21)(H,17,18,23)/b19-9-/t8?,10-/m0/s1.
What are the key properties of CID 88918699?
CID 88918699 has a molecular weight of 399.23 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88918699 is sourced from PubChem (CID 88918699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).