3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid

C11H19NO5 — CID 82329391

IUPAC3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(11(16)17)6-12(5-4-10(14)15)8(2)9(3)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCSMSDGHDHJTIBJ-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.46
Rot. Bonds8

About 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid

3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82329391) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
PubChem CID82329391
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(11(16)17)6-12(5-4-10(14)15)8(2)9(3)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCSMSDGHDHJTIBJ-UHFFFAOYSA-N
XLogP0.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methylpropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329289
2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329403
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
3-[3-oxobutan-2-yl(propyl)amino]propanoic acid
CID 82329288
2-[2-carboxyethyl(2-oxopropyl)amino]propanoic acid
CID 82329086
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329308
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
3-[2-carboxyethyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323339
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid (CID 82329391) is 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid is CC(=O)C(C)N(CCC(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is CSMSDGHDHJTIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(11(16)17)6-12(5-4-10(14)15)8(2)9(3)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid?
3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).