3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid

C8H12N2O4 — CID 81084281

IUPAC3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
SMILESC#CCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-4-9-8(13)10-6(5-14-2)7(11)12/h1,6H,4-5H2,2H3,(H,11,12)(H2,9,10,13)
InChIKeyPFIGDGWIKRECLU-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.98
Rot. Bonds5

About 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid

3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid (PubChem CID 81084281) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
PubChem CID81084281
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
SMILESC#CCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-4-9-8(13)10-6(5-14-2)7(11)12/h1,6H,4-5H2,2H3,(H,11,12)(H2,9,10,13)
InChIKeyPFIGDGWIKRECLU-UHFFFAOYSA-N
XLogP-0.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
2-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 24704064
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid?
The IUPAC name of 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid (CID 81084281) is 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid is C#CCNC(=O)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid?
The InChIKey is PFIGDGWIKRECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-4-9-8(13)10-6(5-14-2)7(11)12/h1,6H,4-5H2,2H3,(H,11,12)(H2,9,10,13).
What are the key properties of 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid?
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid is sourced from PubChem (CID 81084281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).