2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid

C13H19NO9 — CID 69173911

IUPAC2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O)C(=O)O
InChIInChI=1S/C13H19NO9/c1-5(2)3-6(11(18)19)14-13(21)23-10-8(17)9(7(16)4-15)22-12(10)20/h5-7,9,15-17H,3-4H2,1-2H3,(H,14,21)(H,18,19)/t6?,7-,9+/m0/s1
InChIKeyORGJZKBFGJLMJJ-RSPBLZPZSA-N
MW333.29 g/mol
LogP-0.74
Rot. Bonds7

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

2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid (PubChem CID 69173911) has the molecular formula C13H19NO9 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid
PubChem CID69173911
Molecular FormulaC13H19NO9
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O)C(=O)O
InChIInChI=1S/C13H19NO9/c1-5(2)3-6(11(18)19)14-13(21)23-10-8(17)9(7(16)4-15)22-12(10)20/h5-7,9,15-17H,3-4H2,1-2H3,(H,14,21)(H,18,19)/t6?,7-,9+/m0/s1
InChIKeyORGJZKBFGJLMJJ-RSPBLZPZSA-N
XLogP-0.74
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid (CID 69173911) is 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is ORGJZKBFGJLMJJ-RSPBLZPZSA-N. The full InChI is InChI=1S/C13H19NO9/c1-5(2)3-6(11(18)19)14-13(21)23-10-8(17)9(7(16)4-15)22-12(10)20/h5-7,9,15-17H,3-4H2,1-2H3,(H,14,21)(H,18,19)/t6?,7-,9+/m0/s1.
What are the key properties of 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid?
2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 333.29 g/mol, XLogP of -0.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 69173911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).