2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid

C21H25NO3 — CID 120687756

IUPAC2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
SMILESC=C(C)CC(C)C(=O)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-14(2)10-15(3)20(23)22-13-19(21(24)25)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,15,19H,1,10,12-13H2,2-3H3,(H,22,23)(H,24,25)
InChIKeyPEWFVHIEHOZMPI-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.80
Rot. Bonds8

About 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid

2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 120687756) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID120687756
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
SMILESC=C(C)CC(C)C(=O)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H25NO3/c1-14(2)10-15(3)20(23)22-13-19(21(24)25)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,15,19H,1,10,12-13H2,2-3H3,(H,22,23)(H,24,25)
InChIKeyPEWFVHIEHOZMPI-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
2-[[(2-acetamido-2-cyclopentylacetyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245450
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245465
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120527148
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120527157
2-[[[2-(1-methoxycyclobutyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120687757
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid (CID 120687756) is 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid is C=C(C)CC(C)C(=O)NCC(Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is PEWFVHIEHOZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)10-15(3)20(23)22-13-19(21(24)25)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,15,19H,1,10,12-13H2,2-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid?
2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 120687756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).