methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate

C17H31NO9S — CID 162404491

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)[C@H](CCCOS(C)(=O)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO9S/c1-16(2,3)26-14(20)18(15(21)27-17(4,5)6)12(13(19)24-7)10-9-11-25-28(8,22)23/h12H,9-11H2,1-8H3/t12-/m0/s1
InChIKeyGNUCXMTYRNCMGG-LBPRGKRZSA-N
MW425.50 g/mol
LogP2.46
Rot. Bonds7

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate (PubChem CID 162404491) has the molecular formula C17H31NO9S and a molecular weight of 425.50 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate
PubChem CID162404491
Molecular FormulaC17H31NO9S
Molecular Weight425.50 g/mol
Exact Mass425.17
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)[C@H](CCCOS(C)(=O)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO9S/c1-16(2,3)26-14(20)18(15(21)27-17(4,5)6)12(13(19)24-7)10-9-11-25-28(8,22)23/h12H,9-11H2,1-8H3/t12-/m0/s1
InChIKeyGNUCXMTYRNCMGG-LBPRGKRZSA-N
XLogP2.46
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
Dimethyl N,N-bis(tert-butoxycarbonyl)-D-glutamate
CID 10937649
Dimethyl(S)-2-[Bis(Boc)amino]pentanedioate
CID 21017885
tert-butyl (4S)-4-[(2-methoxy-2-oxoethyl)-methylamino]-5-methylsulfonyloxypentanoate
CID 58781956
tert-Butyl N-(tert-butoxycarbonyl)-5-[(methylsulfonyl)oxy]-L-norvalinate
CID 86625122
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoic acid
CID 87602485
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 89165876
butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 90382853
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 141167793
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxypentanoate
CID 163364389
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-methylsulfonyloxypentanoate
CID 21577217
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-methylsulfonyloxypentanoate
CID 21577230

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate (CID 162404491) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate is COC(=O)[C@H](CCCOS(C)(=O)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate?
The InChIKey is GNUCXMTYRNCMGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H31NO9S/c1-16(2,3)26-14(20)18(15(21)27-17(4,5)6)12(13(19)24-7)10-9-11-25-28(8,22)23/h12H,9-11H2,1-8H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate has a molecular weight of 425.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 162404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).