3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid

C9H15NO3 — CID 103252045

IUPAC3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid
SMILESC#CC(C)(C)NC(COC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-5-9(2,3)10-7(6-13-4)8(11)12/h1,7,10H,6H2,2-4H3,(H,11,12)
InChIKeyQYFLNMFNRUQTPO-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.09
Rot. Bonds5

About 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid

3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid (PubChem CID 103252045) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid
PubChem CID103252045
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid
SMILESC#CC(C)(C)NC(COC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-5-9(2,3)10-7(6-13-4)8(11)12/h1,7,10H,6H2,2-4H3,(H,11,12)
InChIKeyQYFLNMFNRUQTPO-UHFFFAOYSA-N
XLogP0.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.09
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

3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
N-(4-methoxybutan-2-yl)-2-methylbut-3-yn-2-amine
CID 63998115
(2R)-2-(carbonochloridoylamino)-3-methoxypropanoic acid
CID 131230342
5-methoxy-4-N-(2-methylbut-3-yn-2-yl)pentane-1,4-diamine
CID 103390012
2-[(2-tert-butylsulfanylacetyl)amino]-3-methoxypropanoic acid
CID 81076644
2-[(2-tert-butylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085564
2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
CID 114898512
(2R)-4-hydroxy-2-(2-methylbut-3-yn-2-ylcarbamoylamino)butanoic acid
CID 107827927
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(methylamino)propanoic acid
CID 104565015
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-3-methoxypropanoic acid
CID 114143079

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid (CID 103252045) is 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid is C#CC(C)(C)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid?
The InChIKey is QYFLNMFNRUQTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-9(2,3)10-7(6-13-4)8(11)12/h1,7,10H,6H2,2-4H3,(H,11,12).
What are the key properties of 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid?
3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid is sourced from PubChem (CID 103252045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).