methyl 3-(prop-2-ynoylamino)propanoate

C7H9NO3 — CID 61294653

IUPACmethyl 3-(prop-2-ynoylamino)propanoate
SMILESC#CC(=O)NCCC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-6(9)8-5-4-7(10)11-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyMVQHHYPYTNSNIX-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.70
Rot. Bonds3

About methyl 3-(prop-2-ynoylamino)propanoate

methyl 3-(prop-2-ynoylamino)propanoate (PubChem CID 61294653) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is methyl 3-(prop-2-ynoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(prop-2-ynoylamino)propanoate
PubChem CID61294653
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Namemethyl 3-(prop-2-ynoylamino)propanoate
SMILESC#CC(=O)NCCC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-6(9)8-5-4-7(10)11-2/h1H,4-5H2,2H3,(H,8,9)
InChIKeyMVQHHYPYTNSNIX-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(carboniodidoylamino)propanoate
CID 129042204
methyl 3-(2-aminopent-4-ynoylamino)propanoate
CID 115563198
N-[2-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]ethyl]prop-2-ynamide
CID 89152541
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
N-(3-sulfanylpropyl)prop-2-ynamide
CID 170149146
methyl 3-(propan-2-ylcarbamothioylamino)propanoate
CID 115577210
N-pent-3-ynylprop-2-ynamide
CID 104581196

Frequently Asked Questions

What is the IUPAC name of methyl 3-(prop-2-ynoylamino)propanoate?
The IUPAC name of methyl 3-(prop-2-ynoylamino)propanoate (CID 61294653) is methyl 3-(prop-2-ynoylamino)propanoate.
What is the SMILES notation for methyl 3-(prop-2-ynoylamino)propanoate?
The canonical SMILES for methyl 3-(prop-2-ynoylamino)propanoate is C#CC(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-(prop-2-ynoylamino)propanoate?
The InChIKey is MVQHHYPYTNSNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-6(9)8-5-4-7(10)11-2/h1H,4-5H2,2H3,(H,8,9).
What are the key properties of methyl 3-(prop-2-ynoylamino)propanoate?
methyl 3-(prop-2-ynoylamino)propanoate has a molecular weight of 155.15 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(prop-2-ynoylamino)propanoate is sourced from PubChem (CID 61294653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).