4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid

C15H17NO3 — CID 24694027

IUPAC4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C#Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFZWUOUXUBQMLLX-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.65
Rot. Bonds4

About 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid

4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid (PubChem CID 24694027) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
PubChem CID24694027
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C#Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFZWUOUXUBQMLLX-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylprop-2-ynamide
CID 61245293
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 124682644
(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
CID 119363699
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid (CID 24694027) is 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid is CC(C)CC(NC(=O)C#Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid?
The InChIKey is FZWUOUXUBQMLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid?
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid is sourced from PubChem (CID 24694027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).