2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid

C12H21N3O5 — CID 58060017

IUPAC2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
SMILESCCCC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC
InChIInChI=1S/C12H21N3O5/c1-3-5-9(16)14-6-11(18)15(8-12(19)20)7-10(17)13-4-2/h3-8H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyXDJFXTUPIIUMRD-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.05
Rot. Bonds9

About 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid

2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 58060017) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID58060017
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
SMILESCCCC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC
InChIInChI=1S/C12H21N3O5/c1-3-5-9(16)14-6-11(18)15(8-12(19)20)7-10(17)13-4-2/h3-8H2,1-2H3,(H,13,17)(H,14,16)(H,19,20)
InChIKeyXDJFXTUPIIUMRD-UHFFFAOYSA-N
XLogP-1.05
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid (CID 58060017) is 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid is CCCC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC.
What is the InChIKey of 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is XDJFXTUPIIUMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-3-5-9(16)14-6-11(18)15(8-12(19)20)7-10(17)13-4-2/h3-8H2,1-2H3,(H,13,17)(H,14,16)(H,19,20).
What are the key properties of 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid?
2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 287.32 g/mol, XLogP of -1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 58060017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).