(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H20N2O6 — CID 67583120

IUPAC(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](c1ccc(C(N)=O)cc1)[C@@](N)(O)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-14(2,3)23-12(19)10(15(17,22)13(20)21)8-4-6-9(7-5-8)11(16)18/h4-7,10,22H,17H2,1-3H3,(H2,16,18)(H,20,21)/t10-,15-/m1/s1
InChIKeyVILKRSWNOILWQS-MEBBXXQBSA-N
MW324.33 g/mol
LogP-0.06
Rot. Bonds5

About (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 67583120) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID67583120
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](c1ccc(C(N)=O)cc1)[C@@](N)(O)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-14(2,3)23-12(19)10(15(17,22)13(20)21)8-4-6-9(7-5-8)11(16)18/h4-7,10,22H,17H2,1-3H3,(H2,16,18)(H,20,21)/t10-,15-/m1/s1
InChIKeyVILKRSWNOILWQS-MEBBXXQBSA-N
XLogP-0.06
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527
4-(1-hydroxyethyl)benzamide
CID 22716490
4-[(1S,2S)-1-amino-2-hydroxypropyl]benzamide
CID 130706174
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzamide
CID 131145263
4-(2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 175731123
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
4-(3-methylpentan-2-yl)benzamide
CID 126657369
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
CID 154460917
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 67583120) is (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@@H](c1ccc(C(N)=O)cc1)[C@@](N)(O)C(=O)O.
What is the InChIKey of (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VILKRSWNOILWQS-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-14(2,3)23-12(19)10(15(17,22)13(20)21)8-4-6-9(7-5-8)11(16)18/h4-7,10,22H,17H2,1-3H3,(H2,16,18)(H,20,21)/t10-,15-/m1/s1.
What are the key properties of (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 324.33 g/mol, XLogP of -0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-(4-carbamoylphenyl)-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 67583120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).