3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid

C16H21NO3 — CID 43467710

IUPAC3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccccc1/C=C/C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11-7-5-6-8-12(11)9-10-13(18)17-14(15(19)20)16(2,3)4/h5-10,14H,1-4H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyBVVQQYAVZSJZDO-MDZDMXLPSA-N
MW275.35 g/mol
LogP2.62
Rot. Bonds4

About 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid

3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43467710) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43467710
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccccc1/C=C/C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11-7-5-6-8-12(11)9-10-13(18)17-14(15(19)20)16(2,3)4/h5-10,14H,1-4H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyBVVQQYAVZSJZDO-MDZDMXLPSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43467710) is 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid is Cc1ccccc1/C=C/C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is BVVQQYAVZSJZDO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-7-5-6-8-12(11)9-10-13(18)17-14(15(19)20)16(2,3)4/h5-10,14H,1-4H3,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid?
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43467710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).