4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid

C18H25NO6 — CID 22147665

IUPAC4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
SMILESCOC(=O)C(Cc1c(C)cc(C(=O)O)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-10-7-12(15(20)21)8-11(2)13(10)9-14(16(22)24-6)19-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,19,23)(H,20,21)
InChIKeyZQOBDOPIBFQYCZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.61
Rot. Bonds5

About 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid

4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid (PubChem CID 22147665) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
PubChem CID22147665
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
SMILESCOC(=O)C(Cc1c(C)cc(C(=O)O)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-10-7-12(15(20)21)8-11(2)13(10)9-14(16(22)24-6)19-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,19,23)(H,20,21)
InChIKeyZQOBDOPIBFQYCZ-UHFFFAOYSA-N
XLogP2.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
methyl (2S)-3-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11760671
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane
CID 159747131
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
tert-butyl N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methylamino]-1-oxopropan-2-yl]carbamate
CID 20749450
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid (CID 22147665) is 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid is COC(=O)C(Cc1c(C)cc(C(=O)O)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid?
The InChIKey is ZQOBDOPIBFQYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-10-7-12(15(20)21)8-11(2)13(10)9-14(16(22)24-6)19-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H,19,23)(H,20,21).
What are the key properties of 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid?
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 22147665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).