bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide

C36H42N2O8 — CID 139187463

IUPACbis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide
SMILESCC(C)[C@@H](C(N)=O)c1ccccc1.CC(C)[C@H](C(N)=O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/2C11H15NO.2C7H6O3/c2*1-8(2)10(11(12)13)9-6-4-3-5-7-9;2*8-6-4-2-1-3-5(6)7(9)10/h2*3-8,10H,1-2H3,(H2,12,13);2*1-4,8H,(H,9,10)/t2*10-;;/m10../s1
InChIKeyGEUUGFMVIQCRIV-URVPKTFKSA-N
MW630.74 g/mol
LogP6.00
Rot. Bonds8

About bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide

bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide (PubChem CID 139187463) has the molecular formula C36H42N2O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound Namebis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide
PubChem CID139187463
Molecular FormulaC36H42N2O8
Molecular Weight630.74 g/mol
Exact Mass630.29
IUPAC Namebis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide
SMILESCC(C)[C@@H](C(N)=O)c1ccccc1.CC(C)[C@H](C(N)=O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/2C11H15NO.2C7H6O3/c2*1-8(2)10(11(12)13)9-6-4-3-5-7-9;2*8-6-4-2-1-3-5(6)7(9)10/h2*3-8,10H,1-2H3,(H2,12,13);2*1-4,8H,(H,9,10)/t2*10-;;/m10../s1
InChIKeyGEUUGFMVIQCRIV-URVPKTFKSA-N
XLogP6.00
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminopropanoic acid;2-hydroxybenzoic acid
CID 175151085
2-hydroxybenzoic acid;hydrobromide
CID 70122828
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
CID 87183669
CID 87183669
chromium;2-hydroxybenzoic acid
CID 87079476
2-hydroxybenzoic acid;praseodymium
CID 87786006
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
2-hydroxybenzoic acid;silver
CID 87326670
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
N,N-dimethylmethanamine;2-hydroxybenzoic acid
CID 173188925

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide?
The IUPAC name of bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide (CID 139187463) is bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide.
What is the SMILES notation for bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide?
The canonical SMILES for bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide is CC(C)[C@@H](C(N)=O)c1ccccc1.CC(C)[C@H](C(N)=O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide?
The InChIKey is GEUUGFMVIQCRIV-URVPKTFKSA-N. The full InChI is InChI=1S/2C11H15NO.2C7H6O3/c2*1-8(2)10(11(12)13)9-6-4-3-5-7-9;2*8-6-4-2-1-3-5(6)7(9)10/h2*3-8,10H,1-2H3,(H2,12,13);2*1-4,8H,(H,9,10)/t2*10-;;/m10../s1.
What are the key properties of bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide?
bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide has a molecular weight of 630.74 g/mol, XLogP of 6.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 139187463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).