(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid

C13H19NO5 — CID 67781255

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C5H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5,7,9H,(H,10,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyZMVHDWGKZMSHDJ-VWMHFEHESA-N
MW269.30 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid

(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid (PubChem CID 67781255) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
PubChem CID67781255
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C5H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5,7,9H,(H,10,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyZMVHDWGKZMSHDJ-VWMHFEHESA-N
XLogP0.86
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
barium(2+);hydride;2-hydroxy-2-phenylacetic acid
CID 172999796
magnesium;hydride;2-hydroxy-2-phenylacetic acid
CID 173047691
azane;(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 70117102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid (CID 67781255) is (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid is CC(C)[C@H](N)C(=O)O.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid?
The InChIKey is ZMVHDWGKZMSHDJ-VWMHFEHESA-N. The full InChI is InChI=1S/C8H8O3.C5H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6;1-3(2)4(6)5(7)8/h1-5,7,9H,(H,10,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid?
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid has a molecular weight of 269.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 67781255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).