3-(but-2-ynoylamino)-2-methylbutanoic acid

C9H13NO3 — CID 107986969

IUPAC3-(but-2-ynoylamino)-2-methylbutanoic acid
SMILESCC#CC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-4-5-8(11)10-7(3)6(2)9(12)13/h6-7H,1-3H3,(H,10,11)(H,12,13)
InChIKeyUFJPKLVOOIWGHQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.24
Rot. Bonds3

About 3-(but-2-ynoylamino)-2-methylbutanoic acid

3-(but-2-ynoylamino)-2-methylbutanoic acid (PubChem CID 107986969) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)-2-methylbutanoic acid
PubChem CID107986969
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(but-2-ynoylamino)-2-methylbutanoic acid
SMILESCC#CC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-4-5-8(11)10-7(3)6(2)9(12)13/h6-7H,1-3H3,(H,10,11)(H,12,13)
InChIKeyUFJPKLVOOIWGHQ-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.24
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

(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
(2S)-2-(but-2-ynoylamino)butanedioic acid
CID 107986892
6-(but-2-ynoylamino)-2-methylheptanoic acid
CID 107986770
N-(3,3-dimethylbutan-2-yl)but-2-ynamide
CID 130700534
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
N-(1-hydroxy-3-methylbutan-2-yl)but-2-ynamide
CID 107989772
N-(1-methylsulfanylpropan-2-yl)but-2-ynamide
CID 131160069
(2S)-2-(but-2-ynoylamino)hexanoic acid
CID 107987026
N-(1-amino-3-methylbutan-2-yl)but-2-ynamide
CID 107990479
3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
CID 107986943
2-methyl-3-(propan-2-ylamino)butanoic acid
CID 79391925

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(but-2-ynoylamino)-2-methylbutanoic acid (CID 107986969) is 3-(but-2-ynoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)-2-methylbutanoic acid is CC#CC(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-(but-2-ynoylamino)-2-methylbutanoic acid?
The InChIKey is UFJPKLVOOIWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-5-8(11)10-7(3)6(2)9(12)13/h6-7H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(but-2-ynoylamino)-2-methylbutanoic acid?
3-(but-2-ynoylamino)-2-methylbutanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 107986969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).