4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid

C9H16N2O4 — CID 43355054

IUPAC4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCC(=O)N(C)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H16N2O4/c1-7(12)11(2)6-8(13)10-5-3-4-9(14)15/h3-6H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyAYTGBHMQFUTOSX-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.55
Rot. Bonds6

About 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid

4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid (PubChem CID 43355054) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
PubChem CID43355054
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCC(=O)N(C)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H16N2O4/c1-7(12)11(2)6-8(13)10-5-3-4-9(14)15/h3-6H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyAYTGBHMQFUTOSX-UHFFFAOYSA-N
XLogP-0.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid
CID 115640990
2-[acetyl(methyl)amino]-N-dodecylacetamide
CID 154143762
2-[acetyl(methyl)amino]-N-hexylacetamide
CID 71897485
5-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 104681859
4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
CID 62687929
2-[2-[[2-[acetyl(methyl)amino]acetyl]amino]ethoxy]acetic acid
CID 79457414
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489
5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 119234156
2-[acetyl(methyl)amino]-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103767866
3-[[2-[acetyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60989976

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid (CID 43355054) is 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid is CC(=O)N(C)CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid?
The InChIKey is AYTGBHMQFUTOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-7(12)11(2)6-8(13)10-5-3-4-9(14)15/h3-6H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid?
4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 43355054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).