3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid

C12H24N2O4 — CID 55007333

IUPAC3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(CCCO)C(C)C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)14(6-5-7-15)12(18)13(4)8-10(3)11(16)17/h9-10,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyFEZMUESWERWKSW-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.85
Rot. Bonds7

About 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid

3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55007333) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid
PubChem CID55007333
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N(CCCO)C(C)C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)14(6-5-7-15)12(18)13(4)8-10(3)11(16)17/h9-10,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyFEZMUESWERWKSW-UHFFFAOYSA-N
XLogP0.85
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 106917339
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[3-hydroxypropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323660
3-[[cyclopentyl(2-hydroxyethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 55007383
N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylpropanamide
CID 61040005
1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 61040269
1-ethyl-1-methyl-3-pentyl-3-propan-2-ylurea
CID 116654960
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415
2-[ethyl-[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822030
3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326460
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853557

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid (CID 55007333) is 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N(CCCO)C(C)C)C(=O)O.
What is the InChIKey of 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is FEZMUESWERWKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(2)14(6-5-7-15)12(18)13(4)8-10(3)11(16)17/h9-10,15H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid?
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).