2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid

C7H9NO4 — CID 66173410

IUPAC2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid
SMILESC#CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-3-5(9)8-4-7(2,12)6(10)11/h1,12H,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyVDJIULAKGKYUKC-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.43
Rot. Bonds3

About 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid

2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid (PubChem CID 66173410) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid
PubChem CID66173410
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid
SMILESC#CC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-3-5(9)8-4-7(2,12)6(10)11/h1,12H,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyVDJIULAKGKYUKC-UHFFFAOYSA-N
XLogP-1.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
CID 66175118
2-hydroxy-2-methyl-3-(prop-2-ynylamino)propanoic acid
CID 104643565
2-hydroxy-2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79271263
3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175324
3-(2,2-dimethylbutanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173185
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
3-(cyclopentanecarbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173795
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173450
2-hydroxy-2-methyl-3-(3-methylbutanoylamino)propanoic acid
CID 66172744
2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
CID 66171975
2-hydroxy-3-[(2-methoxy-2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 103018889

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid (CID 66173410) is 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid is C#CC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid?
The InChIKey is VDJIULAKGKYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-5(9)8-4-7(2,12)6(10)11/h1,12H,4H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid?
2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid has a molecular weight of 171.15 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(prop-2-ynoylamino)propanoic acid is sourced from PubChem (CID 66173410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).