3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid

C9H17N3O5 — CID 81084969

IUPAC3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
SMILESCNC(=O)CCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-10-7(13)3-4-11-9(16)12-6(5-17-2)8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyNJBSLDQEWXOXJP-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.48
Rot. Bonds7

About 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid

3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid (PubChem CID 81084969) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
PubChem CID81084969
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
SMILESCNC(=O)CCNC(=O)NC(COC)C(=O)O
InChIInChI=1S/C9H17N3O5/c1-10-7(13)3-4-11-9(16)12-6(5-17-2)8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16)
InChIKeyNJBSLDQEWXOXJP-UHFFFAOYSA-N
XLogP-1.48
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094
2-(3-aminopropylcarbamoylamino)-3-methoxypropanoic acid
CID 81085801
3-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405687
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
3-methoxy-2-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 113405671
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
2-(2-cyclohexyloxyethylcarbamoylamino)-3-methoxypropanoic acid
CID 81081378
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid (CID 81084969) is 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid is CNC(=O)CCNC(=O)NC(COC)C(=O)O.
What is the InChIKey of 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid?
The InChIKey is NJBSLDQEWXOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-10-7(13)3-4-11-9(16)12-6(5-17-2)8(14)15/h6H,3-5H2,1-2H3,(H,10,13)(H,14,15)(H2,11,12,16).
What are the key properties of 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid?
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 81084969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).