1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate

C17H24N2O5 — CID 57215821

IUPAC1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(=O)CNc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-14(20)10-13(18-4)16(22)23-15(21)11-19-12-8-6-5-7-9-12/h5-9,13,18-19H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyJQVOGAWOKAKOFB-ZDUSSCGKSA-N
MW336.39 g/mol
LogP1.49
Rot. Bonds7

About 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate

1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate (PubChem CID 57215821) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate.

Molecular Properties

Compound Name1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
PubChem CID57215821
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(=O)CNc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-14(20)10-13(18-4)16(22)23-15(21)11-19-12-8-6-5-7-9-12/h5-9,13,18-19H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyJQVOGAWOKAKOFB-ZDUSSCGKSA-N
XLogP1.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
CID 57220161
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 134129434
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
2-ethylbutyl 2-anilinoacetate
CID 114208440
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate?
The IUPAC name of 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate (CID 57215821) is 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate.
What is the SMILES notation for 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate?
The canonical SMILES for 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate is CN[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(=O)CNc1ccccc1.
What is the InChIKey of 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate?
The InChIKey is JQVOGAWOKAKOFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-14(20)10-13(18-4)16(22)23-15(21)11-19-12-8-6-5-7-9-12/h5-9,13,18-19H,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate?
1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate has a molecular weight of 336.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate is sourced from PubChem (CID 57215821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).