3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid

C12H24N2O4 — CID 113426183

IUPAC3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
SMILESCC(CO)N(C)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-9(8-15)13(5)11(18)14(12(2,3)4)7-6-10(16)17/h9,15H,6-8H2,1-5H3,(H,16,17)
InChIKeyZYLXKPUIAHKDEL-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.99
Rot. Bonds5

About 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid (PubChem CID 113426183) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
PubChem CID113426183
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
SMILESCC(CO)N(C)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-9(8-15)13(5)11(18)14(12(2,3)4)7-6-10(16)17/h9,15H,6-8H2,1-5H3,(H,16,17)
InChIKeyZYLXKPUIAHKDEL-UHFFFAOYSA-N
XLogP0.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[tert-butyl-[5-hydroxypentyl(methyl)carbamoyl]amino]propanoic acid
CID 107201739
2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
CID 104553021
3-[tert-butyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63832684
3-[tert-butyl-[cyclopentyl(methyl)carbamoyl]amino]propanoic acid
CID 61194347
3-[tert-butyl-[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 61428085
3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
CID 79386010
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
CID 61161092
3-[2-aminobutanoyl(tert-butyl)amino]propanoic acid
CID 61159547
3-[tert-butyl-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 61449870
4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 104553040
3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
CID 61161091

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid (CID 113426183) is 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid is CC(CO)N(C)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZYLXKPUIAHKDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(8-15)13(5)11(18)14(12(2,3)4)7-6-10(16)17/h9,15H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 113426183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).