3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid

C12H22N2O5 — CID 55006084

IUPAC3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C12H22N2O5/c1-5-14(7-6-10(15)16)12(18)13(3)8-9(2)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyVULKRXSFHLFYIA-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.64
Rot. Bonds7

About 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid

3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid (PubChem CID 55006084) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
PubChem CID55006084
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C12H22N2O5/c1-5-14(7-6-10(15)16)12(18)13(3)8-9(2)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyVULKRXSFHLFYIA-UHFFFAOYSA-N
XLogP0.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]propanoic acid
CID 106917240
4-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]-methylamino]butanoic acid
CID 55005795
2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 62822215
3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853396
methyl 3-[[(2S)-2-aminobutanoyl]-methylamino]-2-methylpropanoate
CID 79024253
3-[[(2S)-2-amino-3-methylpentanoyl]-ethylamino]propanoic acid
CID 62329160
3-[ethoxycarbonyl(ethyl)amino]propanoic acid
CID 22758760
methyl (2S)-3-(dipropylamino)-2-methylpropanoate
CID 92938899
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990
methyl 3-(dipropylamino)-2-methylpropanoate
CID 3015534
3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
CID 106038851
(2S)-2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566626

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid (CID 55006084) is 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)N(C)CC(C)C(=O)OC.
What is the InChIKey of 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid?
The InChIKey is VULKRXSFHLFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-5-14(7-6-10(15)16)12(18)13(3)8-9(2)11(17)19-4/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid?
3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 55006084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).