(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid

C16H26N2O8 — CID 121225674

IUPAC(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid
SMILESC=CCOC(=O)N(C)[C@H](C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O)[C@@H](C)OC
InChIInChI=1S/C16H26N2O8/c1-7-8-25-16(23)18(5)13(10(3)24-6)15(22)26-9(2)12(14(20)21)17-11(4)19/h7,9-10,12-13H,1,8H2,2-6H3,(H,17,19)(H,20,21)/t9-,10-,12+,13+/m1/s1
InChIKeyZQLQHUXOOYVIHQ-AAXDQBDMSA-N
MW374.39 g/mol
LogP0.17
Rot. Bonds10

About (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid

(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid (PubChem CID 121225674) has the molecular formula C16H26N2O8 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid
PubChem CID121225674
Molecular FormulaC16H26N2O8
Molecular Weight374.39 g/mol
Exact Mass374.17
IUPAC Name(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid
SMILESC=CCOC(=O)N(C)[C@H](C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O)[C@@H](C)OC
InChIInChI=1S/C16H26N2O8/c1-7-8-25-16(23)18(5)13(10(3)24-6)15(22)26-9(2)12(14(20)21)17-11(4)19/h7,9-10,12-13H,1,8H2,2-6H3,(H,17,19)(H,20,21)/t9-,10-,12+,13+/m1/s1
InChIKeyZQLQHUXOOYVIHQ-AAXDQBDMSA-N
XLogP0.17
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid?
The IUPAC name of (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid (CID 121225674) is (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid is C=CCOC(=O)N(C)[C@H](C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O)[C@@H](C)OC.
What is the InChIKey of (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid?
The InChIKey is ZQLQHUXOOYVIHQ-AAXDQBDMSA-N. The full InChI is InChI=1S/C16H26N2O8/c1-7-8-25-16(23)18(5)13(10(3)24-6)15(22)26-9(2)12(14(20)21)17-11(4)19/h7,9-10,12-13H,1,8H2,2-6H3,(H,17,19)(H,20,21)/t9-,10-,12+,13+/m1/s1.
What are the key properties of (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid?
(2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid has a molecular weight of 374.39 g/mol, XLogP of 0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetamido-3-[(2S,3R)-3-methoxy-2-[methyl(prop-2-enoxycarbonyl)amino]butanoyl]oxybutanoic acid is sourced from PubChem (CID 121225674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).