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

C10H16N2O3 — CID 79270508

IUPAC2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
SMILESC#CCNCC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h1,8,11H,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyADEGTUICMNWEQY-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.56
Rot. Bonds7

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

2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid (PubChem CID 79270508) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
PubChem CID79270508
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid
SMILESC#CCNCC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h1,8,11H,4-7H2,2H3,(H,12,13)(H,14,15)
InChIKeyADEGTUICMNWEQY-UHFFFAOYSA-N
XLogP-0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.56
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

2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79272524
2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
CID 65217556
(2R)-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79272201
3-ethyl-1-(prop-2-ynylamino)pentan-2-one
CID 116589606
2-[(4-methylpentanoylamino)methyl]butanoic acid
CID 65218039
2-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]butanoic acid
CID 65218166
N-[2-(methylamino)-2-oxoethyl]-2-(prop-2-ynylamino)acetamide
CID 78912839
2-[[3-(methylamino)propanoylamino]methyl]butanoic acid
CID 65224493
N-(2-acetamidoethyl)-2-(prop-2-ynylamino)acetamide
CID 112722327
N-(2-aminoethyl)-2-(prop-2-ynylamino)acetamide
CID 79287786
N-(2,2-dimethylbutyl)-2-(prop-2-ynylamino)acetamide
CID 103461480
2-(prop-2-ynylamino)acetic acid
CID 88693817

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid (CID 79270508) is 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid is C#CCNCC(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid?
The InChIKey is ADEGTUICMNWEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-5-11-7-9(13)12-6-8(4-2)10(14)15/h1,8,11H,4-7H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid?
2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 79270508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).