6-(but-2-ynoylamino)-2-methylheptanoic acid

C12H19NO3 — CID 107986770

IUPAC6-(but-2-ynoylamino)-2-methylheptanoic acid
SMILESCC#CC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-11(14)13-10(3)8-5-7-9(2)12(15)16/h9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyCUHZYDHYRUWHIH-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds6

About 6-(but-2-ynoylamino)-2-methylheptanoic acid

6-(but-2-ynoylamino)-2-methylheptanoic acid (PubChem CID 107986770) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-(but-2-ynoylamino)-2-methylheptanoic acid.

Molecular Properties

Compound Name6-(but-2-ynoylamino)-2-methylheptanoic acid
PubChem CID107986770
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-(but-2-ynoylamino)-2-methylheptanoic acid
SMILESCC#CC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-11(14)13-10(3)8-5-7-9(2)12(15)16/h9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyCUHZYDHYRUWHIH-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
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)-2-(but-2-ynoylamino)hexanoic acid
CID 107987026
N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
(2S)-2-(but-2-ynoylamino)butanedioic acid
CID 107986892
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
2-methyloct-6-ynoic acid
CID 104813708
3-(but-2-ynoylamino)-2-methylbutanoic acid
CID 107986969
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
CID 104829393
6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
CID 81080313

Frequently Asked Questions

What is the IUPAC name of 6-(but-2-ynoylamino)-2-methylheptanoic acid?
The IUPAC name of 6-(but-2-ynoylamino)-2-methylheptanoic acid (CID 107986770) is 6-(but-2-ynoylamino)-2-methylheptanoic acid.
What is the SMILES notation for 6-(but-2-ynoylamino)-2-methylheptanoic acid?
The canonical SMILES for 6-(but-2-ynoylamino)-2-methylheptanoic acid is CC#CC(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-(but-2-ynoylamino)-2-methylheptanoic acid?
The InChIKey is CUHZYDHYRUWHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-11(14)13-10(3)8-5-7-9(2)12(15)16/h9-10H,5,7-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 6-(but-2-ynoylamino)-2-methylheptanoic acid?
6-(but-2-ynoylamino)-2-methylheptanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-2-ynoylamino)-2-methylheptanoic acid is sourced from PubChem (CID 107986770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).