3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid

C10H21N3O3 — CID 96599662

IUPAC3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid
SMILESCN(C)CCN(C(N)=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H21N3O3/c1-10(2,7-8(14)15)13(9(11)16)6-5-12(3)4/h5-7H2,1-4H3,(H2,11,16)(H,14,15)
InChIKeyLJCBHYJYPUXAJW-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.18
Rot. Bonds6

About 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid

3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid (PubChem CID 96599662) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid
PubChem CID96599662
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid
SMILESCN(C)CCN(C(N)=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H21N3O3/c1-10(2,7-8(14)15)13(9(11)16)6-5-12(3)4/h5-7H2,1-4H3,(H2,11,16)(H,14,15)
InChIKeyLJCBHYJYPUXAJW-UHFFFAOYSA-N
XLogP0.18
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid (CID 96599662) is 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid is CN(C)CCN(C(N)=O)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid?
The InChIKey is LJCBHYJYPUXAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-10(2,7-8(14)15)13(9(11)16)6-5-12(3)4/h5-7H2,1-4H3,(H2,11,16)(H,14,15).
What are the key properties of 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid?
3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 96599662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).