2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid

C13H24N2O3 — CID 114111567

IUPAC2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NC(C)(C)C1CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)10(11(16)17)7-14-12(18)15-13(3,4)9-5-6-9/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyYIFUPSZBTVICIF-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.83
Rot. Bonds6

About 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid

2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid (PubChem CID 114111567) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
PubChem CID114111567
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NC(C)(C)C1CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)10(11(16)17)7-14-12(18)15-13(3,4)9-5-6-9/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyYIFUPSZBTVICIF-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid (CID 114111567) is 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)NC(C)(C)C1CC1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is YIFUPSZBTVICIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)10(11(16)17)7-14-12(18)15-13(3,4)9-5-6-9/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid?
2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropylpropan-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114111567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).