(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate

C35H43N3O12 — CID 159179018

IUPAC(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate
SMILES[2H]C(c1cccc(O)c1)C([2H])(NC(C)=O)C(=O)OC.[2H][C@@H](c1cccc(O)c1)[C@@]([2H])(NC(C)=O)C(=O)OC.[2H][C@H](c1cccc(O)c1)[C@]([2H])(NC(C)=O)C(=O)O
InChIInChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1/i2*7D,11D;6D,10D/t7-,11+;;6-,10+/m0.1
InChIKeyKMQMDRMRRTVKLO-HYDIEDLYSA-N
MW703.77 g/mol
LogP1.75
Rot. Bonds12

About (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate

(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate (PubChem CID 159179018) has the molecular formula C35H43N3O12 and a molecular weight of 703.77 g/mol. Its IUPAC name is (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate
PubChem CID159179018
Molecular FormulaC35H43N3O12
Molecular Weight703.77 g/mol
Exact Mass703.32
IUPAC Name(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate
SMILES[2H]C(c1cccc(O)c1)C([2H])(NC(C)=O)C(=O)OC.[2H][C@@H](c1cccc(O)c1)[C@@]([2H])(NC(C)=O)C(=O)OC.[2H][C@H](c1cccc(O)c1)[C@]([2H])(NC(C)=O)C(=O)O
InChIInChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1/i2*7D,11D;6D,10D/t7-,11+;;6-,10+/m0.1
InChIKeyKMQMDRMRRTVKLO-HYDIEDLYSA-N
XLogP1.75
TPSA237.89 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 51.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
CID 11368070
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane
CID 146032243
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820137
2-deuterio-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87244341
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
methyl 2-[(3-hydroxyphenyl)methyl]prop-2-enoate
CID 117266981

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate (CID 159179018) is (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate is [2H]C(c1cccc(O)c1)C([2H])(NC(C)=O)C(=O)OC.[2H][C@@H](c1cccc(O)c1)[C@@]([2H])(NC(C)=O)C(=O)OC.[2H][C@H](c1cccc(O)c1)[C@]([2H])(NC(C)=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate?
The InChIKey is KMQMDRMRRTVKLO-HYDIEDLYSA-N. The full InChI is InChI=1S/2C12H15NO4.C11H13NO4/c2*1-8(14)13-11(12(16)17-2)7-9-4-3-5-10(15)6-9;1-7(13)12-10(11(15)16)6-8-3-2-4-9(14)5-8/h2*3-6,11,15H,7H2,1-2H3,(H,13,14);2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t11-;;10-/m1.0/s1/i2*7D,11D;6D,10D/t7-,11+;;6-,10+/m0.1.
What are the key properties of (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate?
(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate has a molecular weight of 703.77 g/mol, XLogP of 1.75, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 159179018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).