(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid

C26H29NO5 — CID 57367076

IUPAC(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid
SMILESCC1(C)C2CCC(=O)C1C(C(O)(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H29NO5/c1-25(2)18-13-14-20(28)21(25)19(15-18)26(32,24(30)31)22(16-9-5-3-6-10-16)27-23(29)17-11-7-4-8-12-17/h3-12,18-19,21-22,32H,13-15H2,1-2H3,(H,27,29)(H,30,31)/t18?,19?,21?,22-,26?/m0/s1
InChIKeyNLGQPROVDVCNNL-QMASJTQBSA-N
MW435.52 g/mol
LogP3.61
Rot. Bonds6

About (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid

(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid (PubChem CID 57367076) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid
PubChem CID57367076
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid
SMILESCC1(C)C2CCC(=O)C1C(C(O)(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H29NO5/c1-25(2)18-13-14-20(28)21(25)19(15-18)26(32,24(30)31)22(16-9-5-3-6-10-16)27-23(29)17-11-7-4-8-12-17/h3-12,18-19,21-22,32H,13-15H2,1-2H3,(H,27,29)(H,30,31)/t18?,19?,21?,22-,26?/m0/s1
InChIKeyNLGQPROVDVCNNL-QMASJTQBSA-N
XLogP3.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid 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

N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
N-[(R)-[(1R,2R)-2-methyl-6-oxocyclohexyl]-phenylmethyl]benzamide
CID 56931733
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
3-benzamido-2-benzyl-2-hydroxy-3-phenylpropanoic acid
CID 70209365
(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid
CID 57373425
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
CID 10042224
N-methylbenzamide
CID 11954
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
N-[3-(8,8-dimethyl-2-azabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropyl]benzamide;hydrobromide
CID 173175986
2,2-dibenzamidoacetic acid
CID 12521150

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid (CID 57367076) is (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid is CC1(C)C2CCC(=O)C1C(C(O)(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid?
The InChIKey is NLGQPROVDVCNNL-QMASJTQBSA-N. The full InChI is InChI=1S/C26H29NO5/c1-25(2)18-13-14-20(28)21(25)19(15-18)26(32,24(30)31)22(16-9-5-3-6-10-16)27-23(29)17-11-7-4-8-12-17/h3-12,18-19,21-22,32H,13-15H2,1-2H3,(H,27,29)(H,30,31)/t18?,19?,21?,22-,26?/m0/s1.
What are the key properties of (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid?
(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 57367076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).