(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid

C8H13NO5 — CID 90999920

IUPAC(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)O[C@@H]1CCOC1)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(7(10)11)9-8(12)14-6-2-3-13-4-6/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m0/s1
InChIKeyQBCJBFATEOIBFJ-NTSWFWBYSA-N
MW203.19 g/mol
LogP-0.03
Rot. Bonds3

About (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid

(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid (PubChem CID 90999920) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid
PubChem CID90999920
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid
SMILESC[C@H](NC(=O)O[C@@H]1CCOC1)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(7(10)11)9-8(12)14-6-2-3-13-4-6/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m0/s1
InChIKeyQBCJBFATEOIBFJ-NTSWFWBYSA-N
XLogP-0.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid (CID 90999920) is (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid is C[C@H](NC(=O)O[C@@H]1CCOC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid?
The InChIKey is QBCJBFATEOIBFJ-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(7(10)11)9-8(12)14-6-2-3-13-4-6/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)/t5-,6+/m0/s1.
What are the key properties of (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid?
(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid is sourced from PubChem (CID 90999920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).