ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate

C15H23NO9 — CID 145497914

IUPACethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)OC1=C(O)[C@@H](C(O)CO)OC1=O
InChIInChI=1S/C15H23NO9/c1-4-23-13(20)8(5-7(2)3)16-15(22)25-12-10(19)11(9(18)6-17)24-14(12)21/h7-9,11,17-19H,4-6H2,1-3H3,(H,16,22)/t8?,9?,11-/m1/s1
InChIKeyKZIKAZVZMPWXCE-NWGYLPEXSA-N
MW361.35 g/mol
LogP-0.26
Rot. Bonds8

About ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate

ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate (PubChem CID 145497914) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate
PubChem CID145497914
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Nameethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)OC1=C(O)[C@@H](C(O)CO)OC1=O
InChIInChI=1S/C15H23NO9/c1-4-23-13(20)8(5-7(2)3)16-15(22)25-12-10(19)11(9(18)6-17)24-14(12)21/h7-9,11,17-19H,4-6H2,1-3H3,(H,16,22)/t8?,9?,11-/m1/s1
InChIKeyKZIKAZVZMPWXCE-NWGYLPEXSA-N
XLogP-0.26
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate (CID 145497914) is ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)NC(=O)OC1=C(O)[C@@H](C(O)CO)OC1=O.
What is the InChIKey of ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate?
The InChIKey is KZIKAZVZMPWXCE-NWGYLPEXSA-N. The full InChI is InChI=1S/C15H23NO9/c1-4-23-13(20)8(5-7(2)3)16-15(22)25-12-10(19)11(9(18)6-17)24-14(12)21/h7-9,11,17-19H,4-6H2,1-3H3,(H,16,22)/t8?,9?,11-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate?
ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate has a molecular weight of 361.35 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 145497914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).