(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C24H44N2O8 — CID 164962242

IUPAC(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](N)C(=O)C[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H44N2O8/c1-14(33-23(5,6)7)19(25)17(27)11-15(13-32-22(2,3)4)20(29)26-16(21(30)31)12-18(28)34-24(8,9)10/h14-16,19H,11-13,25H2,1-10H3,(H,26,29)(H,30,31)/t14-,15+,16+,19+/m1/s1
InChIKeyBZOWXIFILMMLOB-DRMAHVMPSA-N
MW488.62 g/mol
LogP2.21
Rot. Bonds12

About (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 164962242) has the molecular formula C24H44N2O8 and a molecular weight of 488.62 g/mol. Its IUPAC name is (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID164962242
Molecular FormulaC24H44N2O8
Molecular Weight488.62 g/mol
Exact Mass488.31
IUPAC Name(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](N)C(=O)C[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H44N2O8/c1-14(33-23(5,6)7)19(25)17(27)11-15(13-32-22(2,3)4)20(29)26-16(21(30)31)12-18(28)34-24(8,9)10/h14-16,19H,11-13,25H2,1-10H3,(H,26,29)(H,30,31)/t14-,15+,16+,19+/m1/s1
InChIKeyBZOWXIFILMMLOB-DRMAHVMPSA-N
XLogP2.21
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
tert-butyl (3S)-3-amino-4-[[(2S)-1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 131720161
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175843433
(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
CID 57197105
(2S)-2-[[(2S,5S,6R)-5-[[(2R,5S,6R)-5-[[(5S)-5-amino-4-oxo-6-(2H-tetrazol-5-yl)hexanoyl]amino]-2-[(2-fluorophenyl)methyl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 165080584
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90287426
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 104982230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 164962242) is (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C[C@@H](OC(C)(C)C)[C@H](N)C(=O)C[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is BZOWXIFILMMLOB-DRMAHVMPSA-N. The full InChI is InChI=1S/C24H44N2O8/c1-14(33-23(5,6)7)19(25)17(27)11-15(13-32-22(2,3)4)20(29)26-16(21(30)31)12-18(28)34-24(8,9)10/h14-16,19H,11-13,25H2,1-10H3,(H,26,29)(H,30,31)/t14-,15+,16+,19+/m1/s1.
What are the key properties of (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 488.62 g/mol, XLogP of 2.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,5S,6R)-5-amino-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxoheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164962242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).