methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C21H33NO6S — CID 135064321

IUPACmethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyCTIQIDRSDNRFPP-ZENAZSQFSA-N
MW427.56 g/mol
LogP3.87
Rot. Bonds10

About methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 135064321) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID135064321
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Namemethyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1
InChIKeyCTIQIDRSDNRFPP-ZENAZSQFSA-N
XLogP3.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
methyl (3S)-2-(benzenesulfonyl)-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064297
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 135064321) is methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is CCCCCC[C@H](NC(=O)OC(C)(C)C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is CTIQIDRSDNRFPP-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-6-7-8-12-15-17(22-20(24)28-21(2,3)4)18(19(23)27-5)29(25,26)16-13-10-9-11-14-16/h9-11,13-14,17-18H,6-8,12,15H2,1-5H3,(H,22,24)/t17-,18?/m0/s1.
What are the key properties of methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 427.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 135064321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).