3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

C20H33N2O13P — CID 129226651

IUPAC3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCOP(=O)(OCOC(=O)[C@H]1COC(=O)N1C(=O)OC(C)(C)C)O[C@@H](C(=O)NCCC(=O)O)C(C)(C)C
InChIInChI=1S/C20H33N2O13P/c1-19(2,3)14(15(25)21-9-8-13(23)24)35-36(29,30-7)33-11-32-16(26)12-10-31-17(27)22(12)18(28)34-20(4,5)6/h12,14H,8-11H2,1-7H3,(H,21,25)(H,23,24)/t12-,14+,36?/m1/s1
InChIKeyBTWBPOHEVRVVEE-NCDZACOFSA-N
MW540.46 g/mol
LogP2.04
Rot. Bonds11

About 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 129226651) has the molecular formula C20H33N2O13P and a molecular weight of 540.46 g/mol. Its IUPAC name is 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID129226651
Molecular FormulaC20H33N2O13P
Molecular Weight540.46 g/mol
Exact Mass540.17
IUPAC Name3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCOP(=O)(OCOC(=O)[C@H]1COC(=O)N1C(=O)OC(C)(C)C)O[C@@H](C(=O)NCCC(=O)O)C(C)(C)C
InChIInChI=1S/C20H33N2O13P/c1-19(2,3)14(15(25)21-9-8-13(23)24)35-36(29,30-7)33-11-32-16(26)12-10-31-17(27)22(12)18(28)34-20(4,5)6/h12,14H,8-11H2,1-7H3,(H,21,25)(H,23,24)/t12-,14+,36?/m1/s1
InChIKeyBTWBPOHEVRVVEE-NCDZACOFSA-N
XLogP2.04
TPSA193.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 129226651) is 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is COP(=O)(OCOC(=O)[C@H]1COC(=O)N1C(=O)OC(C)(C)C)O[C@@H](C(=O)NCCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is BTWBPOHEVRVVEE-NCDZACOFSA-N. The full InChI is InChI=1S/C20H33N2O13P/c1-19(2,3)14(15(25)21-9-8-13(23)24)35-36(29,30-7)33-11-32-16(26)12-10-31-17(27)22(12)18(28)34-20(4,5)6/h12,14H,8-11H2,1-7H3,(H,21,25)(H,23,24)/t12-,14+,36?/m1/s1.
What are the key properties of 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 540.46 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 129226651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).