4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid

C13H17NO4 — CID 80539222

IUPAC4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(13(17)18)7-8-14-12(16)11(15)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyICIVFCXBHBBFNP-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.95
Rot. Bonds6

About 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid

4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid (PubChem CID 80539222) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
PubChem CID80539222
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(13(17)18)7-8-14-12(16)11(15)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyICIVFCXBHBBFNP-UHFFFAOYSA-N
XLogP0.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[(2-hydroxy-2-phenylacetyl)amino]butanoic acid
CID 107834936
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333
5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylpentanoic acid
CID 103870672
2-methyl-4-(phenoxycarbonylamino)butanoic acid
CID 80540498
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid (CID 80539222) is 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)C(O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid?
The InChIKey is ICIVFCXBHBBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(13(17)18)7-8-14-12(16)11(15)10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid?
4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).