(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H19NO5 — CID 25224152

IUPAC(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccoc1)C(=O)O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14(4)10(11(15)16)7-9-5-6-18-8-9/h5-6,8,10H,7H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyBNYUREZFUROGEP-JTQLQIEISA-N
MW269.30 g/mol
LogP2.14
Rot. Bonds4

About (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 25224152) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID25224152
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccoc1)C(=O)O
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14(4)10(11(15)16)7-9-5-6-18-8-9/h5-6,8,10H,7H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyBNYUREZFUROGEP-JTQLQIEISA-N
XLogP2.14
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 25224152) is (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccoc1)C(=O)O.
What is the InChIKey of (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is BNYUREZFUROGEP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14(4)10(11(15)16)7-9-5-6-18-8-9/h5-6,8,10H,7H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 25224152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).