(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid

C8H14N2O5S — CID 162776552

IUPAC(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid
SMILESC#CCOCCNC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C8H14N2O5S/c1-2-4-15-5-3-10-8(11)7(9)6-16(12,13)14/h1,7H,3-6,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyUZSNXRAXKLWITF-ZETCQYMHSA-N
MW250.28 g/mol
LogP-2.03
Rot. Bonds7

About (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid

(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid (PubChem CID 162776552) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid
PubChem CID162776552
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid
SMILESC#CCOCCNC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C8H14N2O5S/c1-2-4-15-5-3-10-8(11)7(9)6-16(12,13)14/h1,7H,3-6,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyUZSNXRAXKLWITF-ZETCQYMHSA-N
XLogP-2.03
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid (CID 162776552) is (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid is C#CCOCCNC(=O)[C@@H](N)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid?
The InChIKey is UZSNXRAXKLWITF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-2-4-15-5-3-10-8(11)7(9)6-16(12,13)14/h1,7H,3-6,9H2,(H,10,11)(H,12,13,14)/t7-/m0/s1.
What are the key properties of (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid?
(2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid has a molecular weight of 250.28 g/mol, XLogP of -2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-oxo-3-(2-prop-2-ynoxyethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 162776552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).