3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

C13H24N2O5 — CID 76720912

IUPAC3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(2)10(11(18)14-7-6-9(16)17)15-12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyXEWFIEXNJMUPFC-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.13
Rot. Bonds6

About 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (PubChem CID 76720912) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
PubChem CID76720912
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-8(2)10(11(18)14-7-6-9(16)17)15-12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyXEWFIEXNJMUPFC-UHFFFAOYSA-N
XLogP1.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (CID 76720912) is 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The InChIKey is XEWFIEXNJMUPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(2)10(11(18)14-7-6-9(16)17)15-12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 76720912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).