2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

C10H15N3O4 — CID 79282980

IUPAC2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(=O)NC
InChIInChI=1S/C10H15N3O4/c1-4-5-13(6-8(14)15)7(2)9(16)12-10(17)11-3/h1,7H,5-6H2,2-3H3,(H,14,15)(H2,11,12,16,17)
InChIKeyPKLVKZAVJFKCFZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.15
Rot. Bonds5

About 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (PubChem CID 79282980) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
PubChem CID79282980
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(=O)NC
InChIInChI=1S/C10H15N3O4/c1-4-5-13(6-8(14)15)7(2)9(16)12-10(17)11-3/h1,7H,5-6H2,2-3H3,(H,14,15)(H2,11,12,16,17)
InChIKeyPKLVKZAVJFKCFZ-UHFFFAOYSA-N
XLogP-1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (CID 79282980) is 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(C)C(=O)NC(=O)NC.
What is the InChIKey of 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The InChIKey is PKLVKZAVJFKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-5-13(6-8(14)15)7(2)9(16)12-10(17)11-3/h1,7H,5-6H2,2-3H3,(H,14,15)(H2,11,12,16,17).
What are the key properties of 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid has a molecular weight of 241.25 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79282980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).