2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid

C10H16N2O3 — CID 114418372

IUPAC2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid
SMILESC#CC(C)NC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-6-12(7-9(13)14)10(15)11-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,11,15)(H,13,14)
InChIKeySTAMIUDOGAESNW-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.51
Rot. Bonds5

About 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid

2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid (PubChem CID 114418372) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid
PubChem CID114418372
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid
SMILESC#CC(C)NC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-6-12(7-9(13)14)10(15)11-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,11,15)(H,13,14)
InChIKeySTAMIUDOGAESNW-UHFFFAOYSA-N
XLogP0.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.51
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-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212
2-[hexan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 62198612
2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid
CID 114418439
3-[but-3-yn-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 114418466
2-[propyl(prop-2-ynoyl)amino]acetic acid
CID 61012212
2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl-propylamino]acetic acid
CID 102907196
2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
CID 106215879
2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
(2R)-2-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]propanoic acid
CID 78972133
2-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]propanoic acid
CID 54985451
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid (CID 114418372) is 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid is C#CC(C)NC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid?
The InChIKey is STAMIUDOGAESNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-6-12(7-9(13)14)10(15)11-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,11,15)(H,13,14).
What are the key properties of 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid?
2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid has a molecular weight of 212.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid is sourced from PubChem (CID 114418372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).