2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid

C16H21NO3 — CID 75495627

IUPAC2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCC(C)=CC(=O)NCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11(2)8-15(18)17-10-14(16(19)20)9-13-6-4-12(3)5-7-13/h4-8,14H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOSQVJYODUIDZEA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid

2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid (PubChem CID 75495627) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
PubChem CID75495627
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid
SMILESCC(C)=CC(=O)NCC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11(2)8-15(18)17-10-14(16(19)20)9-13-6-4-12(3)5-7-13/h4-8,14H,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOSQVJYODUIDZEA-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
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

2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
CID 97070336
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
(2R)-2-[(4-methylphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 97324634
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid (CID 75495627) is 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid is CC(C)=CC(=O)NCC(Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is OSQVJYODUIDZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)8-15(18)17-10-14(16(19)20)9-13-6-4-12(3)5-7-13/h4-8,14H,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid?
2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbut-2-enoylamino)methyl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 75495627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).