(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid

C30H35NO7 — CID 57373425

IUPAC(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid
SMILESCC(=O)OCC1=C(C)C(C(OC(C)=O)(C(=O)O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)CCC1(C)C
InChIInChI=1S/C30H35NO7/c1-19-24(16-17-29(4,5)25(19)18-37-20(2)32)30(28(35)36,38-21(3)33)26(22-12-8-6-9-13-22)31-27(34)23-14-10-7-11-15-23/h6-15,24,26H,16-18H2,1-5H3,(H,31,34)(H,35,36)/t24?,26-,30?/m0/s1
InChIKeyLYACFUWNLXKQKE-OUZZWEIQSA-N
MW521.61 g/mol
LogP4.86
Rot. Bonds9

About (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid

(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid (PubChem CID 57373425) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid
PubChem CID57373425
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid
SMILESCC(=O)OCC1=C(C)C(C(OC(C)=O)(C(=O)O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)CCC1(C)C
InChIInChI=1S/C30H35NO7/c1-19-24(16-17-29(4,5)25(19)18-37-20(2)32)30(28(35)36,38-21(3)33)26(22-12-8-6-9-13-22)31-27(34)23-14-10-7-11-15-23/h6-15,24,26H,16-18H2,1-5H3,(H,31,34)(H,35,36)/t24?,26-,30?/m0/s1
InChIKeyLYACFUWNLXKQKE-OUZZWEIQSA-N
XLogP4.86
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
(3S)-3-benzamido-2-(8,8-dimethyl-4-oxo-6-bicyclo[3.2.1]octanyl)-2-hydroxy-3-phenylpropanoic acid
CID 57367076
(4-benzamido-5,5,5-trifluoropentyl) acetate;methane
CID 157327798
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
3-benzamido-2-benzyl-2-hydroxy-3-phenylpropanoic acid
CID 70209365
[(2S,3S)-3-acetyloxy-2-benzamido-3-phenylpropyl] acetate
CID 95560197
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
2,2-dibenzamidoacetic acid
CID 12521150
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N'-[(1R)-2-hydroxy-2,2-bis(4-methoxyphenyl)-1-phenylethyl]oxamide
CID 141117187

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid?
The IUPAC name of (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid (CID 57373425) is (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid?
The canonical SMILES for (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid is CC(=O)OCC1=C(C)C(C(OC(C)=O)(C(=O)O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)CCC1(C)C.
What is the InChIKey of (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid?
The InChIKey is LYACFUWNLXKQKE-OUZZWEIQSA-N. The full InChI is InChI=1S/C30H35NO7/c1-19-24(16-17-29(4,5)25(19)18-37-20(2)32)30(28(35)36,38-21(3)33)26(22-12-8-6-9-13-22)31-27(34)23-14-10-7-11-15-23/h6-15,24,26H,16-18H2,1-5H3,(H,31,34)(H,35,36)/t24?,26-,30?/m0/s1.
What are the key properties of (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid?
(3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid has a molecular weight of 521.61 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyloxy-2-[3-(acetyloxymethyl)-2,4,4-trimethylcyclohex-2-en-1-yl]-3-benzamido-3-phenylpropanoic acid is sourced from PubChem (CID 57373425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).