methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate

C9H17NO5 — CID 57105415

IUPACmethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1/i1D
InChIKeySANNKFASHWONFD-LWZZHGBJSA-N
MW220.24 g/mol
LogP0.05
Rot. Bonds3

About methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate

methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate (PubChem CID 57105415) has the molecular formula C9H17NO5 and a molecular weight of 220.24 g/mol. Its IUPAC name is methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate
PubChem CID57105415
Molecular FormulaC9H17NO5
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Namemethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate
SMILES[2H]CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1/i1D
InChIKeySANNKFASHWONFD-LWZZHGBJSA-N
XLogP0.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate (CID 57105415) is methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate is [2H]CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate?
The InChIKey is SANNKFASHWONFD-LWZZHGBJSA-N. The full InChI is InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m0/s1/i1D.
What are the key properties of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate?
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate has a molecular weight of 220.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 57105415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).