methyl (3S)-2,3-dihydroxy-4-phenylbutanoate

C11H14O4 — CID 129084711

IUPACmethyl (3S)-2,3-dihydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C11H14O4/c1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10?/m0/s1
InChIKeyBEXDBUWRCUWNIK-RGURZIINSA-N
MW210.23 g/mol
LogP0.12
Rot. Bonds4

About methyl (3S)-2,3-dihydroxy-4-phenylbutanoate

methyl (3S)-2,3-dihydroxy-4-phenylbutanoate (PubChem CID 129084711) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (3S)-2,3-dihydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-2,3-dihydroxy-4-phenylbutanoate
PubChem CID129084711
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (3S)-2,3-dihydroxy-4-phenylbutanoate
SMILESCOC(=O)C(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C11H14O4/c1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10?/m0/s1
InChIKeyBEXDBUWRCUWNIK-RGURZIINSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
CID 20669273
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 2-benzyl-3-oxobutanoate
CID 10679785
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl 3-phenyl-2-triphenylstannylpropanoate
CID 15065445
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,3-dihydroxy-4-phenylbutanoate?
The IUPAC name of methyl (3S)-2,3-dihydroxy-4-phenylbutanoate (CID 129084711) is methyl (3S)-2,3-dihydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl (3S)-2,3-dihydroxy-4-phenylbutanoate?
The canonical SMILES for methyl (3S)-2,3-dihydroxy-4-phenylbutanoate is COC(=O)C(O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of methyl (3S)-2,3-dihydroxy-4-phenylbutanoate?
The InChIKey is BEXDBUWRCUWNIK-RGURZIINSA-N. The full InChI is InChI=1S/C11H14O4/c1-15-11(14)10(13)9(12)7-8-5-3-2-4-6-8/h2-6,9-10,12-13H,7H2,1H3/t9-,10?/m0/s1.
What are the key properties of methyl (3S)-2,3-dihydroxy-4-phenylbutanoate?
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate has a molecular weight of 210.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,3-dihydroxy-4-phenylbutanoate is sourced from PubChem (CID 129084711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).