(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C16H21NO6 — CID 71508449

IUPAC(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)10-5-7-11(22-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyFEMJHMIOAACJOU-GFCCVEGCSA-N
MW323.35 g/mol
LogP2.25
Rot. Bonds6

About (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 71508449) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID71508449
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)10-5-7-11(22-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyFEMJHMIOAACJOU-GFCCVEGCSA-N
XLogP2.25
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2R)-6-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 166665028
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
CID 14132537
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-4-(4-amino-3,5-dibromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 20871696
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 981622

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 71508449) is (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COc1ccc(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is FEMJHMIOAACJOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)10-5-7-11(22-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71508449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).