3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid

C9H17NO3 — CID 82329294

IUPAC3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-4-10(6-5-9(12)13)7(2)8(3)11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyHIUQVFFHLFMNTI-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.76
Rot. Bonds6

About 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid

3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid (PubChem CID 82329294) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
PubChem CID82329294
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-4-10(6-5-9(12)13)7(2)8(3)11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyHIUQVFFHLFMNTI-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-oxobutan-2-yl(propyl)amino]propanoic acid
CID 82329288
3-[2-methylpropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329289
3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329391
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329308
3-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]propanoic acid
CID 61010363
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
2-[2-carboxyethyl(2-oxopropyl)amino]propanoic acid
CID 82329086

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid (CID 82329294) is 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid is CCN(CCC(=O)O)C(C)C(C)=O.
What is the InChIKey of 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid?
The InChIKey is HIUQVFFHLFMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-10(6-5-9(12)13)7(2)8(3)11/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid?
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 82329294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).