3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid

C12H22N2O5 — CID 82327299

IUPAC3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
SMILESCC(C)CNC(=O)CN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-9(2)7-13-10(15)8-14(5-3-11(16)17)6-4-12(18)19/h9H,3-8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyBFQCYNUMGOROCW-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.01
Rot. Bonds10

About 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid

3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 82327299) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID82327299
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
SMILESCC(C)CNC(=O)CN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H22N2O5/c1-9(2)7-13-10(15)8-14(5-3-11(16)17)6-4-12(18)19/h9H,3-8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyBFQCYNUMGOROCW-UHFFFAOYSA-N
XLogP0.01
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 107440295
2-[2-[2-[2-[carboxymethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]ethoxy]ethoxy]ethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]acetic acid
CID 102241734
2-methyl-3-[3-methylbutyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327324
2-(dimethylamino)-N-(2-methylpropyl)acetamide
CID 20735570
2-[butyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 86910806
2-[carboxymethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 63645647
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(3-methylbutyl)amino]propanoic acid
CID 82327356
3-methyl-5-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 113408932
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[[2-(butan-2-ylamino)-2-oxoethyl]-butylamino]propanoic acid
CID 82327333
2-[(3-amino-2,2-dimethylpropyl)-ethylamino]-N-(2-methylpropyl)acetamide
CID 79662393

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid (CID 82327299) is 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid is CC(C)CNC(=O)CN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is BFQCYNUMGOROCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-9(2)7-13-10(15)8-14(5-3-11(16)17)6-4-12(18)19/h9H,3-8H2,1-2H3,(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82327299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).