[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate

C20H32N2O6S — CID 87765209

IUPAC[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
SMILESCc1ccc(NC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H32N2O6S/c1-13-10-11-16(15(3)14(13)2)21-18(23)17(9-8-12-27-29(7,25)26)22-19(24)28-20(4,5)6/h10-11,17H,8-9,12H2,1-7H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyXQPMODZJNVUPPB-QGZVFWFLSA-N
MW428.55 g/mol
LogP3.20
Rot. Bonds8

About [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate

[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate (PubChem CID 87765209) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
PubChem CID87765209
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate
SMILESCc1ccc(NC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H32N2O6S/c1-13-10-11-16(15(3)14(13)2)21-18(23)17(9-8-12-27-29(7,25)26)22-19(24)28-20(4,5)6/h10-11,17H,8-9,12H2,1-7H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyXQPMODZJNVUPPB-QGZVFWFLSA-N
XLogP3.20
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate with MolForge

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Related Compounds

4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
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
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl methanesulfonate
CID 139896423
[(4S)-4-(2-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 59315610
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate?
The IUPAC name of [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate (CID 87765209) is [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate.
What is the SMILES notation for [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate?
The canonical SMILES for [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate is Cc1ccc(NC(=O)[C@@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate?
The InChIKey is XQPMODZJNVUPPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-13-10-11-16(15(3)14(13)2)21-18(23)17(9-8-12-27-29(7,25)26)22-19(24)28-20(4,5)6/h10-11,17H,8-9,12H2,1-7H3,(H,21,23)(H,22,24)/t17-/m1/s1.
What are the key properties of [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate?
[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate has a molecular weight of 428.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4-trimethylanilino)pentyl] methanesulfonate is sourced from PubChem (CID 87765209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).