(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C10H17NO6 — CID 164735679

IUPAC(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES[2H]CC(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-6(12)16-5-7(8(13)14)11-9(15)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14)/t7-/m0/s1/i1D
InChIKeySRVNTRAORYFMKK-LAMPMEHRSA-N
MW248.25 g/mol
LogP0.53
Rot. Bonds5

About (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 164735679) has the molecular formula C10H17NO6 and a molecular weight of 248.25 g/mol. Its IUPAC name is (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID164735679
Molecular FormulaC10H17NO6
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES[2H]CC(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-6(12)16-5-7(8(13)14)11-9(15)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14)/t7-/m0/s1/i1D
InChIKeySRVNTRAORYFMKK-LAMPMEHRSA-N
XLogP0.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanoic acid
CID 163826503
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 164735679) is (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is [2H]CC(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SRVNTRAORYFMKK-LAMPMEHRSA-N. The full InChI is InChI=1S/C10H17NO6/c1-6(12)16-5-7(8(13)14)11-9(15)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,15)(H,13,14)/t7-/m0/s1/i1D.
What are the key properties of (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 248.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-deuterioacetyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 164735679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).