2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

C19H33NO6 — CID 59546447

IUPAC2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N)C1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C19H33NO6/c1-10(2)9-24-19(23)26-18(22)13(11(3)4)7-15(20)16-8-14(12(5)6)17(21)25-16/h10-16H,7-9,20H2,1-6H3/t13-,14-,15+,16?/m0/s1
InChIKeyIUNHISBHMJWWAA-LSVZVQIISA-N
MW371.47 g/mol
LogP2.90
Rot. Bonds8

About 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (PubChem CID 59546447) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
PubChem CID59546447
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N)C1C[C@@H](C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C19H33NO6/c1-10(2)9-24-19(23)26-18(22)13(11(3)4)7-15(20)16-8-14(12(5)6)17(21)25-16/h10-16H,7-9,20H2,1-6H3/t13-,14-,15+,16?/m0/s1
InChIKeyIUNHISBHMJWWAA-LSVZVQIISA-N
XLogP2.90
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The IUPAC name of 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (CID 59546447) is 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The canonical SMILES for 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is CC(C)COC(=O)OC(=O)[C@@H](C[C@@H](N)C1C[C@@H](C(C)C)C(=O)O1)C(C)C.
What is the InChIKey of 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The InChIKey is IUNHISBHMJWWAA-LSVZVQIISA-N. The full InChI is InChI=1S/C19H33NO6/c1-10(2)9-24-19(23)26-18(22)13(11(3)4)7-15(20)16-8-14(12(5)6)17(21)25-16/h10-16H,7-9,20H2,1-6H3/t13-,14-,15+,16?/m0/s1.
What are the key properties of 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate has a molecular weight of 371.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (2S,4R)-4-amino-4-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is sourced from PubChem (CID 59546447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).