CID 140770860

C21H33BClN2O6S — CID 140770860

IUPAC—
SMILESCc1ccc(N(CCCl)CCOS(C)(=O)=O)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C21H33BClN2O6S/c1-16-6-7-19(25(9-8-23)10-11-30-32(5,28)29)13-17(16)12-18(24-22-15-26)14-20(27)31-21(2,3)4/h6-7,13,15,18,24H,8-12,14H2,1-5H3/t18-/m0/s1
InChIKeyHNUHFSHQDGCIDC-SFHVURJKSA-N
MW487.84 g/mol
LogP2.06
Rot. Bonds14

About CID 140770860

CID 140770860 (PubChem CID 140770860) has the molecular formula C21H33BClN2O6S and a molecular weight of 487.84 g/mol.

Molecular Properties

Compound NameCID 140770860
PubChem CID140770860
Molecular FormulaC21H33BClN2O6S
Molecular Weight487.84 g/mol
Exact Mass487.18
IUPAC Name—
SMILESCc1ccc(N(CCCl)CCOS(C)(=O)=O)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C21H33BClN2O6S/c1-16-6-7-19(25(9-8-23)10-11-30-32(5,28)29)13-17(16)12-18(24-22-15-26)14-20(27)31-21(2,3)4/h6-7,13,15,18,24H,8-12,14H2,1-5H3/t18-/m0/s1
InChIKeyHNUHFSHQDGCIDC-SFHVURJKSA-N
XLogP2.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 140770784
CID 140770784
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
CID 140770939
CID 140770939
tert-butyl 4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]-2-fluorobenzoate
CID 10340680
2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 118276656
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
CID 160953242
CID 160953242
(3S)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511011
CID 158337690
CID 158337690
butyl (3R)-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 150129045

Frequently Asked Questions

What is the IUPAC name of CID 140770860?
The IUPAC name of CID 140770860 (CID 140770860) is not available.
What is the SMILES notation for CID 140770860?
The canonical SMILES for CID 140770860 is Cc1ccc(N(CCCl)CCOS(C)(=O)=O)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.
What is the InChIKey of CID 140770860?
The InChIKey is HNUHFSHQDGCIDC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33BClN2O6S/c1-16-6-7-19(25(9-8-23)10-11-30-32(5,28)29)13-17(16)12-18(24-22-15-26)14-20(27)31-21(2,3)4/h6-7,13,15,18,24H,8-12,14H2,1-5H3/t18-/m0/s1.
What are the key properties of CID 140770860?
CID 140770860 has a molecular weight of 487.84 g/mol, XLogP of 2.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140770860 is sourced from PubChem (CID 140770860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).