2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H25NO6 — CID 23387486

IUPAC2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(O)CO
InChIInChI=1S/C13H25NO6/c1-8(2)10(11(17)19-7-9(16)6-15)14-12(18)20-13(3,4)5/h8-10,15-16H,6-7H2,1-5H3,(H,14,18)/t9?,10-/m0/s1
InChIKeyDTXHYMZIRHOLOY-AXDSSHIGSA-N
MW291.34 g/mol
LogP0.43
Rot. Bonds6

About 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 23387486) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID23387486
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(O)CO
InChIInChI=1S/C13H25NO6/c1-8(2)10(11(17)19-7-9(16)6-15)14-12(18)20-13(3,4)5/h8-10,15-16H,6-7H2,1-5H3,(H,14,18)/t9?,10-/m0/s1
InChIKeyDTXHYMZIRHOLOY-AXDSSHIGSA-N
XLogP0.43
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 23387486) is 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DTXHYMZIRHOLOY-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25NO6/c1-8(2)10(11(17)19-7-9(16)6-15)14-12(18)20-13(3,4)5/h8-10,15-16H,6-7H2,1-5H3,(H,14,18)/t9?,10-/m0/s1.
What are the key properties of 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 291.34 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 23387486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).