2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid

C16H21NO3 — CID 132967793

IUPAC2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(\C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-7-12(2)15(18)17-11-14(16(19)20)10-13-8-5-4-6-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyWSGAXRHKXZWOFK-KPKJPENVSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds7

About 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid

2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid (PubChem CID 132967793) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
PubChem CID132967793
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(\C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-7-12(2)15(18)17-11-14(16(19)20)10-13-8-5-4-6-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b12-7+
InChIKeyWSGAXRHKXZWOFK-KPKJPENVSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
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

(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-benzyl-3-[[2-(2-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119234019
2-benzyl-3-[(2-butoxyacetyl)amino]propanoic acid
CID 119233668
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
(Z)-N-(4-anilinophenyl)-2-methylpent-2-enamide
CID 60587211
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
CID 119233521
(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid (CID 132967793) is 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid is CC/C=C(\C)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
The InChIKey is WSGAXRHKXZWOFK-KPKJPENVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-7-12(2)15(18)17-11-14(16(19)20)10-13-8-5-4-6-9-13/h4-9,14H,3,10-11H2,1-2H3,(H,17,18)(H,19,20)/b12-7+.
What are the key properties of 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 132967793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).