(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid

C14H21NO3 — CID 93056746

IUPAC(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(16)17)15-8-11-7-10(3)5-6-12(11)18-4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyRGIOTXSBGHHDBH-CYBMUJFWSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds6

About (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 93056746) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID93056746
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1CN[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(16)17)15-8-11-7-10(3)5-6-12(11)18-4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyRGIOTXSBGHHDBH-CYBMUJFWSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
(2R)-2-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-3-methylbutanoic acid
CID 122124270
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
2-[(2-methoxy-5-methylphenyl)methylcarbamoylamino]propanoic acid
CID 60707492
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468608
2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185960
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-[(2-methoxy-5-methylphenyl)methylamino]-2-phenylacetamide
CID 56811840
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
N-[(2-methoxy-5-methylphenyl)methyl]pentan-2-amine
CID 43406677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid (CID 93056746) is (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid is COc1ccc(C)cc1CN[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is RGIOTXSBGHHDBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)13(14(16)17)15-8-11-7-10(3)5-6-12(11)18-4/h5-7,9,13,15H,8H2,1-4H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 93056746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).