2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid

C13H22N2O3 — CID 79271455

IUPAC2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
SMILESC#CCNCC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-8-14-9-12(16)15-11(3)7-5-6-10(2)13(17)18/h1,10-11,14H,5-9H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJLSDMVSNEMWWBK-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.60
Rot. Bonds9

About 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid

2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid (PubChem CID 79271455) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
PubChem CID79271455
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
SMILESC#CCNCC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-8-14-9-12(16)15-11(3)7-5-6-10(2)13(17)18/h1,10-11,14H,5-9H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyJLSDMVSNEMWWBK-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79272201
2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79272524
5-methoxy-5-oxo-2-[[2-(prop-2-ynylamino)acetyl]amino]pentanoic acid
CID 82787521
4-methoxy-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79270679
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
CID 65286188
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856
2-methyl-6-[(2-piperidin-4-ylsulfanylacetyl)amino]heptanoic acid
CID 114627693
N-(3,3-dimethylbutan-2-yl)-2-(prop-2-ynylamino)acetamide
CID 104828232
6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
6-[(4-amino-3-methylbutanoyl)amino]-2-methylheptanoic acid
CID 81080313
6-[(2-cyclohexylacetyl)amino]-2-methylheptanoic acid
CID 65285536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid (CID 79271455) is 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid is C#CCNCC(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid?
The InChIKey is JLSDMVSNEMWWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-8-14-9-12(16)15-11(3)7-5-6-10(2)13(17)18/h1,10-11,14H,5-9H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid?
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid is sourced from PubChem (CID 79271455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).