2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid

C9H15NO2 — CID 106228890

IUPAC2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid
SMILESC#CC(CC)NCC(C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-8(5-2)10-6-7(3)9(11)12/h1,7-8,10H,5-6H2,2-3H3,(H,11,12)
InChIKeyBAUKROICQWDGDB-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.71
Rot. Bonds5

About 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid

2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid (PubChem CID 106228890) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid
PubChem CID106228890
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid
SMILESC#CC(CC)NCC(C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-8(5-2)10-6-7(3)9(11)12/h1,7-8,10H,5-6H2,2-3H3,(H,11,12)
InChIKeyBAUKROICQWDGDB-UHFFFAOYSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-methylpentan-3-ylamino)propanoic acid
CID 61469518
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
2-methyl-3-(3-methylbutan-2-ylamino)propanoic acid
CID 43538632
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
CID 106225116
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid (CID 106228890) is 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid is C#CC(CC)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid?
The InChIKey is BAUKROICQWDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-8(5-2)10-6-7(3)9(11)12/h1,7-8,10H,5-6H2,2-3H3,(H,11,12).
What are the key properties of 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid?
2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid is sourced from PubChem (CID 106228890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).