(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

C17H27NO5 — CID 166890771

IUPAC(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C)cc(OC)c1CN[C@](C)(CO)C(=O)O
InChIInChI=1S/C17H27NO5/c1-16(2,3)11-7-13(22-5)12(14(8-11)23-6)9-18-17(4,10-19)15(20)21/h7-8,18-19H,9-10H2,1-6H3,(H,20,21)/t17-/m1/s1
InChIKeyWQZVQMFQKGCRJU-QGZVFWFLSA-N
MW325.41 g/mol
LogP1.93
Rot. Bonds7

About (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166890771) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID166890771
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C)cc(OC)c1CN[C@](C)(CO)C(=O)O
InChIInChI=1S/C17H27NO5/c1-16(2,3)11-7-13(22-5)12(14(8-11)23-6)9-18-17(4,10-19)15(20)21/h7-8,18-19H,9-10H2,1-6H3,(H,20,21)/t17-/m1/s1
InChIKeyWQZVQMFQKGCRJU-QGZVFWFLSA-N
XLogP1.93
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138632502
methyl 2-methyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43725845
2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 164566273
2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
2-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117389314
(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379569
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266
4-tert-butyl-2,6-dimethoxybenzaldehyde
CID 138453760
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166890771) is (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(C(C)(C)C)cc(OC)c1CN[C@](C)(CO)C(=O)O.
What is the InChIKey of (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is WQZVQMFQKGCRJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27NO5/c1-16(2,3)11-7-13(22-5)12(14(8-11)23-6)9-18-17(4,10-19)15(20)21/h7-8,18-19H,9-10H2,1-6H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166890771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).