(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid

C14H21NO2 — CID 120511156

IUPAC(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cccc(CN[C@@H](C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H21NO2/c1-9(2)13(14(16)17)15-8-12-7-5-6-10(3)11(12)4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyAVSZSRZMTLURNM-CYBMUJFWSA-N
MW235.33 g/mol
LogP2.50
Rot. Bonds5

About (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120511156) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID120511156
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cccc(CN[C@@H](C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H21NO2/c1-9(2)13(14(16)17)15-8-12-7-5-6-10(3)11(12)4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyAVSZSRZMTLURNM-CYBMUJFWSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
CID 88686522
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
CID 66419829
3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 102535695
(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
CID 122124270
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid (CID 120511156) is (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid is Cc1cccc(CN[C@@H](C(=O)O)C(C)C)c1C.
What is the InChIKey of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is AVSZSRZMTLURNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)13(14(16)17)15-8-12-7-5-6-10(3)11(12)4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).