3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid

C16H21NO3 — CID 119169932

IUPAC3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-12(2)15(16(19)20)17-14(18)11-7-6-10-13-8-4-3-5-9-13/h3-6,8-10,12,15H,7,11H2,1-2H3,(H,17,18)(H,19,20)/b10-6+
InChIKeyGHHUIFUGXSIEGA-UXBLZVDNSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds7

About 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid

3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid (PubChem CID 119169932) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
PubChem CID119169932
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-12(2)15(16(19)20)17-14(18)11-7-6-10-13-8-4-3-5-9-13/h3-6,8-10,12,15H,7,11H2,1-2H3,(H,17,18)(H,19,20)/b10-6+
InChIKeyGHHUIFUGXSIEGA-UXBLZVDNSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
CID 51051827
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608
(E)-5-phenylpent-4-enoic acid
CID 5370650
(E)-N-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-5-phenylpent-4-enamide
CID 177224278
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid (CID 119169932) is 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid is CC(C)C(NC(=O)CC/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid?
The InChIKey is GHHUIFUGXSIEGA-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)15(16(19)20)17-14(18)11-7-6-10-13-8-4-3-5-9-13/h3-6,8-10,12,15H,7,11H2,1-2H3,(H,17,18)(H,19,20)/b10-6+.
What are the key properties of 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid?
3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-5-phenylpent-4-enoyl]amino]butanoic acid is sourced from PubChem (CID 119169932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).