4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid

C9H17N3O4 — CID 43374338

IUPAC4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)CC(N)=O
InChIInChI=1S/C9H17N3O4/c1-11(5-3-4-8(14)15)9(16)12(2)6-7(10)13/h3-6H2,1-2H3,(H2,10,13)(H,14,15)
InChIKeyVTXLYUUEHAKUIE-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.68
Rot. Bonds6

About 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid

4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 43374338) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID43374338
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N(C)CC(N)=O
InChIInChI=1S/C9H17N3O4/c1-11(5-3-4-8(14)15)9(16)12(2)6-7(10)13/h3-6H2,1-2H3,(H2,10,13)(H,14,15)
InChIKeyVTXLYUUEHAKUIE-UHFFFAOYSA-N
XLogP-0.68
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid (CID 43374338) is 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)N(C)CC(N)=O.
What is the InChIKey of 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is VTXLYUUEHAKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-11(5-3-4-8(14)15)9(16)12(2)6-7(10)13/h3-6H2,1-2H3,(H2,10,13)(H,14,15).
What are the key properties of 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid?
4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43374338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).