4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid

C11H20N2O3 — CID 80540831

IUPAC4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-7(10(14)15)5-6-12-11(16)13-8(2)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyZOTRDOSKMFDSNM-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.19
Rot. Bonds6

About 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid

4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 80540831) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid
PubChem CID80540831
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-7(10(14)15)5-6-12-11(16)13-8(2)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyZOTRDOSKMFDSNM-UHFFFAOYSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid (CID 80540831) is 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid is CC(CCNC(=O)NC(C)C1CC1)C(=O)O.
What is the InChIKey of 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is ZOTRDOSKMFDSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(10(14)15)5-6-12-11(16)13-8(2)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid?
4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80540831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).