(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C21H32O4 — CID 118499272

IUPAC(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCC(C)CCCC(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-15(2)10-9-13-17(20(24)25-21(3,4)5)18(19(22)23)14-16-11-7-6-8-12-16/h6-8,11-12,15,17-18H,9-10,13-14H2,1-5H3,(H,22,23)/t17?,18-/m0/s1
InChIKeyQQBKTXXNKGRIBQ-ZVAWYAOSSA-N
MW348.48 g/mol
LogP4.71
Rot. Bonds9

About (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 118499272) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID118499272
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCC(C)CCCC(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32O4/c1-15(2)10-9-13-17(20(24)25-21(3,4)5)18(19(22)23)14-16-11-7-6-8-12-16/h6-8,11-12,15,17-18H,9-10,13-14H2,1-5H3,(H,22,23)/t17?,18-/m0/s1
InChIKeyQQBKTXXNKGRIBQ-ZVAWYAOSSA-N
XLogP4.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(3-hydroxypropyl)-4-oxopentanoate
CID 22956970
(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 70057588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 118499272) is (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CC(C)CCCC(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is QQBKTXXNKGRIBQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)10-9-13-17(20(24)25-21(3,4)5)18(19(22)23)14-16-11-7-6-8-12-16/h6-8,11-12,15,17-18H,9-10,13-14H2,1-5H3,(H,22,23)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 118499272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).