2,3-dihydroxypropyl (2S)-2-aminopropanoate

C6H13NO4 — CID 45086738

IUPAC2,3-dihydroxypropyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC(O)CO
InChIInChI=1S/C6H13NO4/c1-4(7)6(10)11-3-5(9)2-8/h4-5,8-9H,2-3,7H2,1H3/t4-,5?/m0/s1
InChIKeyXFGOYBHCRRBKHR-ROLXFIACSA-N
MW163.17 g/mol
LogP-1.77
Rot. Bonds4

About 2,3-dihydroxypropyl (2S)-2-aminopropanoate

2,3-dihydroxypropyl (2S)-2-aminopropanoate (PubChem CID 45086738) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (2S)-2-aminopropanoate
PubChem CID45086738
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name2,3-dihydroxypropyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC(O)CO
InChIInChI=1S/C6H13NO4/c1-4(7)6(10)11-3-5(9)2-8/h4-5,8-9H,2-3,7H2,1H3/t4-,5?/m0/s1
InChIKeyXFGOYBHCRRBKHR-ROLXFIACSA-N
XLogP-1.77
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (2S)-2-aminopropanoate?
The IUPAC name of 2,3-dihydroxypropyl (2S)-2-aminopropanoate (CID 45086738) is 2,3-dihydroxypropyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2,3-dihydroxypropyl (2S)-2-aminopropanoate?
The canonical SMILES for 2,3-dihydroxypropyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (2S)-2-aminopropanoate?
The InChIKey is XFGOYBHCRRBKHR-ROLXFIACSA-N. The full InChI is InChI=1S/C6H13NO4/c1-4(7)6(10)11-3-5(9)2-8/h4-5,8-9H,2-3,7H2,1H3/t4-,5?/m0/s1.
What are the key properties of 2,3-dihydroxypropyl (2S)-2-aminopropanoate?
2,3-dihydroxypropyl (2S)-2-aminopropanoate has a molecular weight of 163.17 g/mol, XLogP of -1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (2S)-2-aminopropanoate is sourced from PubChem (CID 45086738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).