(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid

C16H25NO3 — CID 167496540

IUPAC(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1cccc(CN[C@@H](CCC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-16(2,3)9-8-14(15(18)19)17-11-12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyYRRWJUKXZANEOP-AWEZNQCLSA-N
MW279.38 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid

(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid (PubChem CID 167496540) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
PubChem CID167496540
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
SMILESCOc1cccc(CN[C@@H](CCC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-16(2,3)9-8-14(15(18)19)17-11-12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyYRRWJUKXZANEOP-AWEZNQCLSA-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

(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
CID 10683241
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
1-(3,3-dimethylbutyl)-3-[(3-methoxyphenyl)methyl]urea
CID 38270007
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
3-[(3-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 113357124
2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
CID 175558771
5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
CID 175558772
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid (CID 167496540) is (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid is COc1cccc(CN[C@@H](CCC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
The InChIKey is YRRWJUKXZANEOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)9-8-14(15(18)19)17-11-12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid?
(2S)-2-[(3-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-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).