(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid

C15H21NO5 — CID 103926824

IUPAC(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)9-6-7-10(20-4)11(8-9)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyFUPGKSMGXNWQTN-LBPRGKRZSA-N
MW295.34 g/mol
LogP1.93
Rot. Bonds5

About (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid

(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103926824) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103926824
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1OC
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)9-6-7-10(20-4)11(8-9)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyFUPGKSMGXNWQTN-LBPRGKRZSA-N
XLogP1.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145178
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 103926824) is (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid is COc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1OC.
What is the InChIKey of (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is FUPGKSMGXNWQTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)16-13(17)9-6-7-10(20-4)11(8-9)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).