3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H37NO5 — CID 170880782

IUPAC3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H37NO5/c1-21(2,3)15-11-14(18(28-10)16(13-15)22(4,5)6)12-17(19(25)26)24-20(27)29-23(7,8)9/h11,13,17H,12H2,1-10H3,(H,24,27)(H,25,26)
InChIKeyZEVHKHLOLQFLFL-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.81
Rot. Bonds5

About 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880782) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880782
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H37NO5/c1-21(2,3)15-11-14(18(28-10)16(13-15)22(4,5)6)12-17(19(25)26)24-20(27)29-23(7,8)9/h11,13,17H,12H2,1-10H3,(H,24,27)(H,25,26)
InChIKeyZEVHKHLOLQFLFL-UHFFFAOYSA-N
XLogP4.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
3-(3-tert-butyl-5-methyl-4-propoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881540
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880782) is 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1c(CC(NC(=O)OC(C)(C)C)C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ZEVHKHLOLQFLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-21(2,3)15-11-14(18(28-10)16(13-15)22(4,5)6)12-17(19(25)26)24-20(27)29-23(7,8)9/h11,13,17H,12H2,1-10H3,(H,24,27)(H,25,26).
What are the key properties of 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 407.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).