4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C20H21NO5 — CID 103819657

IUPAC4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C20H21NO5/c1-13-8-9-16(10-14(13)2)18(22)11-17(19(23)24)21-20(25)26-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyMAHVIDHBXWLNOY-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.26
Rot. Bonds7

About 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103819657) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103819657
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C20H21NO5/c1-13-8-9-16(10-14(13)2)18(22)11-17(19(23)24)21-20(25)26-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyMAHVIDHBXWLNOY-UHFFFAOYSA-N
XLogP3.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819687
4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819654
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103819657) is 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is Cc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is MAHVIDHBXWLNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-8-9-16(10-14(13)2)18(22)11-17(19(23)24)21-20(25)26-12-15-6-4-3-5-7-15/h3-10,17H,11-12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103819657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).