(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid

C14H19NO4 — CID 61144488

IUPAC(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)11(13(17)18)15-12(16)9-6-5-7-10(8-9)19-4/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUXSUZPVKISBFK-LLVKDONJSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds4

About (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61144488) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61144488
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C14H19NO4/c1-14(2,3)11(13(17)18)15-12(16)9-6-5-7-10(8-9)19-4/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUXSUZPVKISBFK-LLVKDONJSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(difluoromethoxy)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926956
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
(2S)-2-[(2,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145178
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 62849345
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61144488) is (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid is COc1cccc(C(=O)N[C@H](C(=O)O)C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is FUXSUZPVKISBFK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)11(13(17)18)15-12(16)9-6-5-7-10(8-9)19-4/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).