(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C20H35NO8 — CID 12003850

IUPAC(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@@H](C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H35NO8/c1-12(14(22)23)11-13(15(24)27-18(2,3)4)21(16(25)28-19(5,6)7)17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyIFFIETRVWPWZQL-STQMWFEESA-N
MW417.50 g/mol
LogP3.98
Rot. Bonds5

About (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 12003850) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID12003850
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESC[C@@H](C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H35NO8/c1-12(14(22)23)11-13(15(24)27-18(2,3)4)21(16(25)28-19(5,6)7)17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyIFFIETRVWPWZQL-STQMWFEESA-N
XLogP3.98
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 12003850) is (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C[C@@H](C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is IFFIETRVWPWZQL-STQMWFEESA-N. The full InChI is InChI=1S/C20H35NO8/c1-12(14(22)23)11-13(15(24)27-18(2,3)4)21(16(25)28-19(5,6)7)17(26)29-20(8,9)10/h12-13H,11H2,1-10H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 12003850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).