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

C9H16N2O5 — CID 115640990

IUPAC4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCOC(=O)N(C)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H16N2O5/c1-11(9(15)16-2)6-7(12)10-5-3-4-8(13)14/h3-6H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyHLTGAEQTSGTIKG-UHFFFAOYSA-N
MW232.24 g/mol
LogP-0.33
Rot. Bonds6

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

4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid (PubChem CID 115640990) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid
PubChem CID115640990
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid
SMILESCOC(=O)N(C)CC(=O)NCCCC(=O)O
InChIInChI=1S/C9H16N2O5/c1-11(9(15)16-2)6-7(12)10-5-3-4-8(13)14/h3-6H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyHLTGAEQTSGTIKG-UHFFFAOYSA-N
XLogP-0.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[acetyl(methyl)amino]acetyl]amino]butanoic acid
CID 43355054
6-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-6-oxohexanoic acid
CID 60951961
4-[[2-[2-aminoethyl(methyl)amino]acetyl]amino]butanoic acid
CID 62687929
4-amino-5-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 64890489
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489
5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 119234156
3-methoxy-4-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 103158829
2-[methyl(3-triethoxysilylpropylcarbamoyl)amino]-N-(3-trimethoxysilylpropyl)acetamide
CID 10289103
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
4-[[2-[methyl(piperidin-4-ylmethyl)amino]acetyl]amino]butanoic acid
CID 79717421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid (CID 115640990) is 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid is COC(=O)N(C)CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid?
The InChIKey is HLTGAEQTSGTIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-11(9(15)16-2)6-7(12)10-5-3-4-8(13)14/h3-6H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid?
4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 115640990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).