methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C19H34N2O9 — CID 102528434

IUPACmethyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C19H34N2O9/c1-12(30-19(3,4)5)15(17(24)27-7)20-10-9-14(16(23)26-6)21(18(25)28-8)11-29-13(2)22/h12,14-15,20H,9-11H2,1-8H3/t12-,14+,15+/m1/s1
InChIKeyGLXUNFKOLAPRPO-SNPRPXQTSA-N
MW434.49 g/mol
LogP0.84
Rot. Bonds11

About methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 102528434) has the molecular formula C19H34N2O9 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID102528434
Molecular FormulaC19H34N2O9
Molecular Weight434.49 g/mol
Exact Mass434.23
IUPAC Namemethyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C19H34N2O9/c1-12(30-19(3,4)5)15(17(24)27-7)20-10-9-14(16(23)26-6)21(18(25)28-8)11-29-13(2)22/h12,14-15,20H,9-11H2,1-8H3/t12-,14+,15+/m1/s1
InChIKeyGLXUNFKOLAPRPO-SNPRPXQTSA-N
XLogP0.84
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 102528434) is methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is GLXUNFKOLAPRPO-SNPRPXQTSA-N. The full InChI is InChI=1S/C19H34N2O9/c1-12(30-19(3,4)5)15(17(24)27-7)20-10-9-14(16(23)26-6)21(18(25)28-8)11-29-13(2)22/h12,14-15,20H,9-11H2,1-8H3/t12-,14+,15+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 434.49 g/mol, XLogP of 0.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[(3S)-3-[acetyloxymethyl(methoxycarbonyl)amino]-4-methoxy-4-oxobutyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 102528434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).