(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C16H19NO4 — CID 167414774

IUPAC(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILES[C-]#[N+]c1ccccc1C[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-14(18)10-12(15(19)20)9-11-7-5-6-8-13(11)17-4/h5-8,12H,9-10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyMTPXZUQUFSZUET-GFCCVEGCSA-N
MW289.33 g/mol
LogP3.21
Rot. Bonds5

About (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 167414774) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID167414774
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILES[C-]#[N+]c1ccccc1C[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-14(18)10-12(15(19)20)9-11-7-5-6-8-13(11)17-4/h5-8,12H,9-10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyMTPXZUQUFSZUET-GFCCVEGCSA-N
XLogP3.21
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 146584073
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
(2R)-2-[(1-methyl-6-oxo-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146596499
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
CID 158930446
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 167414774) is (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is [C-]#[N+]c1ccccc1C[C@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is MTPXZUQUFSZUET-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-14(18)10-12(15(19)20)9-11-7-5-6-8-13(11)17-4/h5-8,12H,9-10H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 167414774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).