(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

C11H23NO5 — CID 87294023

IUPAC(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESO.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i1D,2D3,6D2,7D,8D;/t7?,8-;
InChIKeyURQQEIOTRWJXBA-LRJKHVITSA-N
MW257.36 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate

(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (PubChem CID 87294023) has the molecular formula C11H23NO5 and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
PubChem CID87294023
Molecular FormulaC11H23NO5
Molecular Weight257.36 g/mol
Exact Mass257.21
IUPAC Name(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
SMILESO.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i1D,2D3,6D2,7D,8D;/t7?,8-;
InChIKeyURQQEIOTRWJXBA-LRJKHVITSA-N
XLogP1.19
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 88532736
(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
CID 117064409
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The IUPAC name of (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate (CID 87294023) is (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate.
What is the SMILES notation for (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The canonical SMILES for (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is O.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@]([2H])(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
The InChIKey is URQQEIOTRWJXBA-LRJKHVITSA-N. The full InChI is InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i1D,2D3,6D2,7D,8D;/t7?,8-;.
What are the key properties of (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate?
(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate has a molecular weight of 257.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate is sourced from PubChem (CID 87294023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).