(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid

C16H25NO3 — CID 167496485

IUPAC(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1ccccc1CN[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-16(2,3)10-9-13(15(18)19)17-11-12-7-5-6-8-14(12)20-4/h5-8,13,17H,9-11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyBFSYEZQHQQAXIV-ZDUSSCGKSA-N
MW279.38 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid

(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid (PubChem CID 167496485) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
PubChem CID167496485
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1ccccc1CN[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO3/c1-16(2,3)10-9-13(15(18)19)17-11-12-7-5-6-8-14(12)20-4/h5-8,13,17H,9-11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyBFSYEZQHQQAXIV-ZDUSSCGKSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
CID 175558771
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 19363172
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
5,5-dimethyl-2-(quinolin-5-ylmethylamino)hexanoic acid
CID 175558824
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
2-diphenylphosphanyl-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 132557514
2-(4-ethylphenyl)-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 84747421
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid (CID 167496485) is (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid is COc1ccccc1CN[C@@H](CCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The InChIKey is BFSYEZQHQQAXIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)10-9-13(15(18)19)17-11-12-7-5-6-8-14(12)20-4/h5-8,13,17H,9-11H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).