[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

C16H24BrNO5S — CID 59315610

IUPAC[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C16H24BrNO5S/c1-16(2,3)23-15(19)18-14(10-7-11-22-24(4,20)21)12-8-5-6-9-13(12)17/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyNVHXDPTYERZPPW-AWEZNQCLSA-N
MW422.34 g/mol
LogP3.77
Rot. Bonds7

About [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (PubChem CID 59315610) has the molecular formula C16H24BrNO5S and a molecular weight of 422.34 g/mol. Its IUPAC name is [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
PubChem CID59315610
Molecular FormulaC16H24BrNO5S
Molecular Weight422.34 g/mol
Exact Mass421.06
IUPAC Name[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)c1ccccc1Br
InChIInChI=1S/C16H24BrNO5S/c1-16(2,3)23-15(19)18-14(10-7-11-22-24(4,20)21)12-8-5-6-9-13(12)17/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyNVHXDPTYERZPPW-AWEZNQCLSA-N
XLogP3.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
CID 87765209

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The IUPAC name of [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (CID 59315610) is [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.
What is the SMILES notation for [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The canonical SMILES for [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)c1ccccc1Br.
What is the InChIKey of [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The InChIKey is NVHXDPTYERZPPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrNO5S/c1-16(2,3)23-15(19)18-14(10-7-11-22-24(4,20)21)12-8-5-6-9-13(12)17/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate has a molecular weight of 422.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is sourced from PubChem (CID 59315610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).