3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid

C17H25NO5 — CID 70088992

IUPAC3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)14(18)10-11-22-13-7-4-12(5-8-13)6-9-15(19)20/h4-5,7-8,14H,6,9-11,18H2,1-3H3,(H,19,20)
InChIKeyPPLNGSUYRIOPNU-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.14
Rot. Bonds8

About 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid

3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid (PubChem CID 70088992) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
PubChem CID70088992
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)14(18)10-11-22-13-7-4-12(5-8-13)6-9-15(19)20/h4-5,7-8,14H,6,9-11,18H2,1-3H3,(H,19,20)
InChIKeyPPLNGSUYRIOPNU-UHFFFAOYSA-N
XLogP2.14
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
(2S)-2-amino-3-[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]propanoic acid
CID 175327393
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid (CID 70088992) is 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)C(N)CCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid?
The InChIKey is PPLNGSUYRIOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)14(18)10-11-22-13-7-4-12(5-8-13)6-9-15(19)20/h4-5,7-8,14H,6,9-11,18H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid?
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid is sourced from PubChem (CID 70088992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).