3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid

C12H24N2O4 — CID 54994879

IUPAC3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCO)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O4/c1-9(2)13(6-5-11(16)17)12(18)14(7-8-15)10(3)4/h9-10,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyVQFHPIWWEZWZFN-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.99
Rot. Bonds7

About 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid

3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid (PubChem CID 54994879) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
PubChem CID54994879
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCO)C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C12H24N2O4/c1-9(2)13(6-5-11(16)17)12(18)14(7-8-15)10(3)4/h9-10,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyVQFHPIWWEZWZFN-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopropyl(2-hydroxyethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 54995027
4-[[butyl(2-hydroxyethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61447544
3-[[methyl(2-methylbutyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61199676
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61452623
3-[[ethyl(2-methylprop-2-enyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61184887
4-[propan-2-yl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 61196397
3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
CID 83020290
4-[[ethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61195639
3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]-propan-2-ylamino]propanoic acid
CID 61455997
3-[(2-methoxyacetyl)-propan-2-ylamino]propanoic acid
CID 61276954
3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 63860398
3-[[methyl-(4-methylcyclohexyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61439474

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid (CID 54994879) is 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCO)C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is VQFHPIWWEZWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(2)13(6-5-11(16)17)12(18)14(7-8-15)10(3)4/h9-10,15H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid?
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 54994879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).