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

C14H21NO3 — CID 112518831

IUPAC3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-11-7-5-10(6-8-11)12(15-4)9-13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyBLSJMNSYMNJJGC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds5

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

3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 112518831) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID112518831
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCNC(CC(=O)O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-11-7-5-10(6-8-11)12(15-4)9-13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyBLSJMNSYMNJJGC-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 112518831) is 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CNC(CC(=O)O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is BLSJMNSYMNJJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-11-7-5-10(6-8-11)12(15-4)9-13(16)17/h5-8,12,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 112518831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).