4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C12H23NO4 — CID 4712496

IUPAC4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKeyPUQVQDMFCAGQQB-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.40
Rot. Bonds3

About 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 4712496) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID4712496
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKeyPUQVQDMFCAGQQB-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 4712496) is 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is PUQVQDMFCAGQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15).
What are the key properties of 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 4712496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).