[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate

C18H38N2O6S — CID 88980625

IUPAC[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
SMILESCOC[C@H](N)C(=O)OC[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C18H38N2O6S/c1-13(17(2,3)4)26-14(11-25-16(21)15(19)12-24-8)10-20(18(5,6)7)27(9,22)23/h13-15H,10-12,19H2,1-9H3/t13-,14-,15-/m0/s1
InChIKeyOLXZFWQTMWEJEQ-KKUMJFAQSA-N
MW410.58 g/mol
LogP1.38
Rot. Bonds10

About [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate

[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate (PubChem CID 88980625) has the molecular formula C18H38N2O6S and a molecular weight of 410.58 g/mol. Its IUPAC name is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate.

Molecular Properties

Compound Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
PubChem CID88980625
Molecular FormulaC18H38N2O6S
Molecular Weight410.58 g/mol
Exact Mass410.25
IUPAC Name[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
SMILESCOC[C@H](N)C(=O)OC[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C
InChIInChI=1S/C18H38N2O6S/c1-13(17(2,3)4)26-14(11-25-16(21)15(19)12-24-8)10-20(18(5,6)7)27(9,22)23/h13-15H,10-12,19H2,1-9H3/t13-,14-,15-/m0/s1
InChIKeyOLXZFWQTMWEJEQ-KKUMJFAQSA-N
XLogP1.38
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-ylmethyl carbonate;hydrochloride
CID 162309402
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] piperidin-4-yl carbonate
CID 70799860
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-pyrrolidine-2-carboxylate
CID 70799461
(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
CID 157332725
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
[(2S)-3-[2-methylbutan-2-yl(methylsulfonyl)amino]-2-propan-2-yloxypropyl] (2S)-2-amino-4-methylpentanoate
CID 89118508
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate?
The IUPAC name of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate (CID 88980625) is [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate.
What is the SMILES notation for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate?
The canonical SMILES for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate is COC[C@H](N)C(=O)OC[C@H](CN(C(C)(C)C)S(C)(=O)=O)O[C@@H](C)C(C)(C)C.
What is the InChIKey of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate?
The InChIKey is OLXZFWQTMWEJEQ-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H38N2O6S/c1-13(17(2,3)4)26-14(11-25-16(21)15(19)12-24-8)10-20(18(5,6)7)27(9,22)23/h13-15H,10-12,19H2,1-9H3/t13-,14-,15-/m0/s1.
What are the key properties of [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate?
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate has a molecular weight of 410.58 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate is sourced from PubChem (CID 88980625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).