3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid

C12H22N2O4 — CID 54925563

IUPAC3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid
SMILESCOCC(C)NC(=O)CN(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4/c1-9(8-18-2)13-11(15)7-14(10-3-4-10)6-5-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPHTKNJZYDYRSST-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.08
Rot. Bonds9

About 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid

3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 54925563) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID54925563
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid
SMILESCOCC(C)NC(=O)CN(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4/c1-9(8-18-2)13-11(15)7-14(10-3-4-10)6-5-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPHTKNJZYDYRSST-UHFFFAOYSA-N
XLogP0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60839716
3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835046
N-[(2S)-1-methoxypropan-2-yl]-2-[methyl-(4-methylcyclohexyl)amino]acetamide
CID 39973439
N-(1-methoxypropan-2-yl)-2-[piperidin-3-yl(propyl)amino]acetamide
CID 63637167
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
3-[cyclopropyl-[2-oxo-2-(propylamino)ethyl]amino]propanoic acid
CID 60839017
methyl 3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]propanoate
CID 62011672
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 60839878
3-[cyclopropyl-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 65048180
2-[2-hydroxyethyl(methyl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 60683894
1-cyclopropyl-1-[(1S)-1-cyclopropylethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95635907

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid (CID 54925563) is 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid is COCC(C)NC(=O)CN(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is PHTKNJZYDYRSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(8-18-2)13-11(15)7-14(10-3-4-10)6-5-12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid?
3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 54925563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).