4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C17H25NO6 — CID 137332843

IUPAC4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cc(CC(CC(=O)O)NC(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-12(9-15(19)20)6-11-7-13(22-4)10-14(8-11)23-5/h7-8,10,12H,6,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyJYXGVZIAGHMLKU-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.61
Rot. Bonds7

About 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 137332843) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID137332843
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cc(CC(CC(=O)O)NC(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-12(9-15(19)20)6-11-7-13(22-4)10-14(8-11)23-5/h7-8,10,12H,6,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyJYXGVZIAGHMLKU-UHFFFAOYSA-N
XLogP2.61
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
tert-butyl N-[6-(4-methoxyphenyl)-4-oxo-1-phenylhexan-2-yl]carbamate
CID 175048380
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
CID 154019269
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 137332843) is 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COc1cc(CC(CC(=O)O)NC(=O)OC(C)(C)C)cc(OC)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is JYXGVZIAGHMLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-12(9-15(19)20)6-11-7-13(22-4)10-14(8-11)23-5/h7-8,10,12H,6,9H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 137332843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).