(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate

C14H19NO8 — CID 121229139

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate
SMILESCOC(=O)C[C@H](N)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H13NO2.C4H6O6/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9H,7,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKeyWLNWVUTXVXQUIZ-NDAAPVSOSA-N
MW329.31 g/mol
LogP-0.87
Rot. Bonds6

About (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate

(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate (PubChem CID 121229139) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate
PubChem CID121229139
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate
SMILESCOC(=O)C[C@H](N)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H13NO2.C4H6O6/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9H,7,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKeyWLNWVUTXVXQUIZ-NDAAPVSOSA-N
XLogP-0.87
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate (CID 121229139) is (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate is COC(=O)C[C@H](N)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate?
The InChIKey is WLNWVUTXVXQUIZ-NDAAPVSOSA-N. The full InChI is InChI=1S/C10H13NO2.C4H6O6/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9H,7,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate?
(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate has a molecular weight of 329.31 g/mol, XLogP of -0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-phenylpropanoate is sourced from PubChem (CID 121229139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).