2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid

C19H21NO3 — CID 126802811

IUPAC2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid
SMILESCC(C)C(C)(NC(=O)C=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H21NO3/c1-13(2)19(3,18(22)23)20-17(21)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyBPKZLWKZWKCEEI-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.47
Rot. Bonds5

About 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid

2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid (PubChem CID 126802811) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid
PubChem CID126802811
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid
SMILESCC(C)C(C)(NC(=O)C=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H21NO3/c1-13(2)19(3,18(22)23)20-17(21)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyBPKZLWKZWKCEEI-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-1-yl-N-[2-(3-naphthalen-1-ylprop-2-enoylamino)phenyl]prop-2-enamide
CID 4233655
2-[(1-hydroxynaphthalene-2-carbonyl)amino]-2,3-dimethylbutanoic acid
CID 150097816
2,3-dimethyl-2-(3-thiophen-3-ylprop-2-enoylamino)butanoic acid
CID 91943970
3-naphthalen-1-yl-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5177921
(E)-3-naphthalen-1-yl-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669101
(E)-3-naphthalen-1-yl-N-prop-2-enylprop-2-enamide
CID 6233082
(E)-N-(2-methylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 55534896
(E)-N-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 102534918
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
3-naphthalen-1-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 5178128
N-(4-methoxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 680988
(E)-6-naphthalen-1-yl-4-oxohex-5-enoic acid
CID 5357572

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid (CID 126802811) is 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid is CC(C)C(C)(NC(=O)C=Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid?
The InChIKey is BPKZLWKZWKCEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)19(3,18(22)23)20-17(21)12-11-15-9-6-8-14-7-4-5-10-16(14)15/h4-13H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid?
2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 126802811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).