3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H22N2O4 — CID 122007487

IUPAC3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCC(NC(=O)N(C)CC(C)C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)16)6-14(2)12(17)13-10(7-18-3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDZRAWXWGUMDARS-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.77
Rot. Bonds7

About 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122007487) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122007487
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOCC(NC(=O)N(C)CC(C)C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O4/c1-8(11(15)16)6-14(2)12(17)13-10(7-18-3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyDZRAWXWGUMDARS-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139
3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
CID 120524386
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086122
2-cyclopropyl-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]acetic acid
CID 106917371
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
3-amino-N-(1-cyclopropyl-2-methoxyethyl)-2-methylbutanamide
CID 120504495
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969
2-methyl-3-[methyl-[(2-propan-2-yloxolan-3-yl)methylcarbamoyl]amino]propanoic acid
CID 122005193
2-methyl-3-[methyl(thiolan-3-ylcarbamoyl)amino]propanoic acid
CID 103064184
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
4-methoxy-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917206
3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122000936

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122007487) is 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid is COCC(NC(=O)N(C)CC(C)C(=O)O)C1CC1.
What is the InChIKey of 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DZRAWXWGUMDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(11(15)16)6-14(2)12(17)13-10(7-18-3)9-4-5-9/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyl-2-methoxyethyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122007487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).