(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C10H17NO7 — CID 16751032

IUPAC(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO7/c1-10(2,3)18-9(16)11-5(7(13)14)6(12)8(15)17-4/h5-6,12H,1-4H3,(H,11,16)(H,13,14)/t5-,6-/m0/s1
InChIKeyBFMNTYWYCQALME-WDSKDSINSA-N
MW263.25 g/mol
LogP-0.50
Rot. Bonds4

About (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 16751032) has the molecular formula C10H17NO7 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID16751032
Molecular FormulaC10H17NO7
Molecular Weight263.25 g/mol
Exact Mass263.10
IUPAC Name(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO7/c1-10(2,3)18-9(16)11-5(7(13)14)6(12)8(15)17-4/h5-6,12H,1-4H3,(H,11,16)(H,13,14)/t5-,6-/m0/s1
InChIKeyBFMNTYWYCQALME-WDSKDSINSA-N
XLogP-0.50
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 16751032) is (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is BFMNTYWYCQALME-WDSKDSINSA-N. The full InChI is InChI=1S/C10H17NO7/c1-10(2,3)18-9(16)11-5(7(13)14)6(12)8(15)17-4/h5-6,12H,1-4H3,(H,11,16)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 16751032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).