[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate

C24H30BrNO6S — CID 87546252

IUPAC[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
SMILESC[C@@H]1CC(CC(COS(=O)(=O)c2ccc(Br)cc2)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H30BrNO6S/c1-17-12-20(13-18(2)32-17)14-22(26-24(27)30-15-19-6-4-3-5-7-19)16-31-33(28,29)23-10-8-21(25)9-11-23/h3-11,17-18,20,22H,12-16H2,1-2H3,(H,26,27)/t17-,18+,20?,22?
InChIKeySDRLLSLYKIIGOG-UUVDZOIZSA-N
MW540.48 g/mol
LogP5.04
Rot. Bonds9

About [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate

[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate (PubChem CID 87546252) has the molecular formula C24H30BrNO6S and a molecular weight of 540.48 g/mol. Its IUPAC name is [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
PubChem CID87546252
Molecular FormulaC24H30BrNO6S
Molecular Weight540.48 g/mol
Exact Mass539.10
IUPAC Name[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
SMILESC[C@@H]1CC(CC(COS(=O)(=O)c2ccc(Br)cc2)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H30BrNO6S/c1-17-12-20(13-18(2)32-17)14-22(26-24(27)30-15-19-6-4-3-5-7-19)16-31-33(28,29)23-10-8-21(25)9-11-23/h3-11,17-18,20,22H,12-16H2,1-2H3,(H,26,27)/t17-,18+,20?,22?
InChIKeySDRLLSLYKIIGOG-UUVDZOIZSA-N
XLogP5.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
CID 123257950
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
CID 123647814
[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate (CID 87546252) is [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate is C[C@@H]1CC(CC(COS(=O)(=O)c2ccc(Br)cc2)NC(=O)OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate?
The InChIKey is SDRLLSLYKIIGOG-UUVDZOIZSA-N. The full InChI is InChI=1S/C24H30BrNO6S/c1-17-12-20(13-18(2)32-17)14-22(26-24(27)30-15-19-6-4-3-5-7-19)16-31-33(28,29)23-10-8-21(25)9-11-23/h3-11,17-18,20,22H,12-16H2,1-2H3,(H,26,27)/t17-,18+,20?,22?.
What are the key properties of [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate?
[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate has a molecular weight of 540.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 87546252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).