(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid

C13H17NO7 — CID 70362572

IUPAC(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C5H9NO4/c9-7(8(10)11)6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-5,7,9H,(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyHAWDEIUGLUFFGK-HVDRVSQOSA-N
MW299.28 g/mol
LogP0.07
Rot. Bonds6

About (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid

(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid (PubChem CID 70362572) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
PubChem CID70362572
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C8H8O3.C5H9NO4/c9-7(8(10)11)6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-5,7,9H,(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyHAWDEIUGLUFFGK-HVDRVSQOSA-N
XLogP0.07
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid (CID 70362572) is (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid is N[C@@H](CCC(=O)O)C(=O)O.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid?
The InChIKey is HAWDEIUGLUFFGK-HVDRVSQOSA-N. The full InChI is InChI=1S/C8H8O3.C5H9NO4/c9-7(8(10)11)6-4-2-1-3-5-6;6-3(5(9)10)1-2-4(7)8/h1-5,7,9H,(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid?
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid has a molecular weight of 299.28 g/mol, XLogP of 0.07, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 70362572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).