(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C18H33NO6 — CID 90287426

IUPAC(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H33NO6/c1-10(2)8-11(3)15(21)12(4)16(22)19-13(17(23)24)9-14(20)25-18(5,6)7/h10-13,15,21H,8-9H2,1-7H3,(H,19,22)(H,23,24)/t11-,12-,13-,15-/m1/s1
InChIKeyVIJFJJKADIAONE-RGCMKSIDSA-N
MW359.46 g/mol
LogP1.97
Rot. Bonds9

About (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 90287426) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID90287426
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H33NO6/c1-10(2)8-11(3)15(21)12(4)16(22)19-13(17(23)24)9-14(20)25-18(5,6)7/h10-13,15,21H,8-9H2,1-7H3,(H,19,22)(H,23,24)/t11-,12-,13-,15-/m1/s1
InChIKeyVIJFJJKADIAONE-RGCMKSIDSA-N
XLogP1.97
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
CID 57197105
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 101090187
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 90287426) is (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VIJFJJKADIAONE-RGCMKSIDSA-N. The full InChI is InChI=1S/C18H33NO6/c1-10(2)8-11(3)15(21)12(4)16(22)19-13(17(23)24)9-14(20)25-18(5,6)7/h10-13,15,21H,8-9H2,1-7H3,(H,19,22)(H,23,24)/t11-,12-,13-,15-/m1/s1.
What are the key properties of (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 359.46 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 90287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).