(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid

C8H11NO4 — CID 104876435

IUPAC(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
SMILESC#CCNC(=O)CO[C@@H](C)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyCNRSYKCZEHEWSK-LURJTMIESA-N
MW185.18 g/mol
LogP-0.77
Rot. Bonds5

About (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid

(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid (PubChem CID 104876435) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
PubChem CID104876435
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
SMILESC#CCNC(=O)CO[C@@H](C)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyCNRSYKCZEHEWSK-LURJTMIESA-N
XLogP-0.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[(2,2,2-Trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175252855
(2R)-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]propanoic acid
CID 104875681
(2S)-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]propanoic acid
CID 104876439
2-[2-[(2,2,2-Trifluoroacetyl)amino]ethoxy]propanoic acid
CID 110495190
2-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethoxy]propanoic acid
CID 116413321
[1-(2-Hydroxypropylamino)-1-oxopropan-2-yl] acetate
CID 223942
[2-(Butylamino)-2-oxoethoxy]acetic acid
CID 7357745
2-(1,3-Diacetamidopropan-2-yloxy)acetic acid
CID 20588168
[1-[1-(2-Hydroxyethylamino)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 21334745
[2-Oxo-2-(propylamino)ethoxy]acetic acid
CID 25246546
3-[[2-(2-Methoxyethoxy)acetyl]amino]propanoic acid
CID 43241257
2-(1-Acetamidopropan-2-yloxy)-2-oxoacetic acid
CID 54257652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid (CID 104876435) is (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid is C#CCNC(=O)CO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid?
The InChIKey is CNRSYKCZEHEWSK-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-4-9-7(10)5-13-6(2)8(11)12/h1,6H,4-5H2,2H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid?
(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid is sourced from PubChem (CID 104876435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).