3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid

C14H17NO5 — CID 70432085

IUPAC3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C14H17NO5/c1-3-9(2)20-14(19)11(13(17)18)12(16)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBHLCXVBABOSAY-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.67
Rot. Bonds6

About 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid

3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid (PubChem CID 70432085) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid
PubChem CID70432085
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C14H17NO5/c1-3-9(2)20-14(19)11(13(17)18)12(16)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBHLCXVBABOSAY-UHFFFAOYSA-N
XLogP1.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-2-(phenylcarbamoyl)pentanoate
CID 10705741
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
(2R)-2-amino-N-phenylpropanamide
CID 10607114
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
2-(2-ethoxypropylamino)-N-phenylpropanamide
CID 115663967
4-[(2-amino-3-methylpentanoyl)amino]-N-phenylbenzamide;hydrochloride
CID 119756450
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)-3-phenylpropanamide;hydrochloride
CID 119298178
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
2-methyl-N-phenylpentanamide
CID 4627801
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid?
The IUPAC name of 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid (CID 70432085) is 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid.
What is the SMILES notation for 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid?
The canonical SMILES for 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid?
The InChIKey is IBHLCXVBABOSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-9(2)20-14(19)11(13(17)18)12(16)15-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid?
3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-butan-2-yloxycarbonyl-3-oxopropanoic acid is sourced from PubChem (CID 70432085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).