2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium

C10H13NO5 — CID 10911280

IUPAC2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C8H11NO.C2H2O4/c1-7(9-10)8-5-3-2-4-6-8;3-1(4)2(5)6/h2-7,9-10H,1H3;(H,3,4)(H,5,6)/t7-;/m0./s1
InChIKeyGUXMGLCOBSBIKH-FJXQXJEOSA-N
MW227.22 g/mol
LogP-1.48
Rot. Bonds2

About 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium

2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium (PubChem CID 10911280) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium
PubChem CID10911280
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]O)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C8H11NO.C2H2O4/c1-7(9-10)8-5-3-2-4-6-8;3-1(4)2(5)6/h2-7,9-10H,1H3;(H,3,4)(H,5,6)/t7-;/m0./s1
InChIKeyGUXMGLCOBSBIKH-FJXQXJEOSA-N
XLogP-1.48
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Mebanazine oxalate
CID 16472
Hydrazine, (p-fluoro-alpha-methylbenzyl)-, oxalate
CID 53243
Oxalic acid--(1-phenylpropyl)hydrazine (1/1)
CID 53245
Acetic acid--2-phenylethan-1-amine (1/1)
CID 71356629
Benzylammonium acetate
CID 11469290
1-Phenylethylazanium;2,2,2-trifluoroacetate
CID 71673357
N-[(1S)-1-phenylethyl]hydroxylamine; oxalic acid
CID 11954986
1-Phenylpropylazanium;2,2,2-trifluoroacetate
CID 134896672
Benzyl-aminediacetic acid
CID 21292727
1-Phenylethanamine;3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
CID 70201572
2-[[1-(4-Fluorophenyl)-2-nitroethyl]amino]oxyacetic acid
CID 86219129
2-[[2-(4-Fluorophenyl)-2-nitroethyl]amino]oxyacetic acid
CID 88119902

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium (CID 10911280) is 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]O)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium?
The InChIKey is GUXMGLCOBSBIKH-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H11NO.C2H2O4/c1-7(9-10)8-5-3-2-4-6-8;3-1(4)2(5)6/h2-7,9-10H,1H3;(H,3,4)(H,5,6)/t7-;/m0./s1.
What are the key properties of 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium?
2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium has a molecular weight of 227.22 g/mol, XLogP of -1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;hydroxy-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 10911280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).