(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H25NO6 — CID 138483692

IUPAC(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCOC[C@@H](O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO6/c1-9(11(16)17)14(7-6-10(15)8-19-5)12(18)20-13(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyZJJWNRLCDKCIIN-UWVGGRQHSA-N
MW291.34 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 138483692) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID138483692
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCOC[C@@H](O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO6/c1-9(11(16)17)14(7-6-10(15)8-19-5)12(18)20-13(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyZJJWNRLCDKCIIN-UWVGGRQHSA-N
XLogP1.09
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 138483692) is (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is COC[C@@H](O)CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is ZJJWNRLCDKCIIN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25NO6/c1-9(11(16)17)14(7-6-10(15)8-19-5)12(18)20-13(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 291.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 138483692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).