prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate

C7H11NO3 — CID 87164719

IUPACprop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC#CCOC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C7H11NO3/c1-3-4-11-7(10)6(8)5(2)9/h1,5-6,9H,4,8H2,2H3/t5-,6+/m1/s1
InChIKeySOGKISKKYNQUEP-RITPCOANSA-N
MW157.17 g/mol
LogP-1.13
Rot. Bonds3

About prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate

prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 87164719) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Nameprop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID87164719
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameprop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC#CCOC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C7H11NO3/c1-3-4-11-7(10)6(8)5(2)9/h1,5-6,9H,4,8H2,2H3/t5-,6+/m1/s1
InChIKeySOGKISKKYNQUEP-RITPCOANSA-N
XLogP-1.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate (CID 87164719) is prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate is C#CCOC(=O)[C@@H](N)[C@@H](C)O.
What is the InChIKey of prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is SOGKISKKYNQUEP-RITPCOANSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-11-7(10)6(8)5(2)9/h1,5-6,9H,4,8H2,2H3/t5-,6+/m1/s1.
What are the key properties of prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate?
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 157.17 g/mol, XLogP of -1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 87164719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).