2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid

C17H25NO4 — CID 119218636

IUPAC2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOCC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-8-11-22-12-15(19)18-16(13(2)17(20)21)14-9-6-5-7-10-14/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDPRUGHFSLRNUNE-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.77
Rot. Bonds10

About 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid

2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid (PubChem CID 119218636) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
PubChem CID119218636
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
SMILESCCCCCOCC(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-3-4-8-11-22-12-15(19)18-16(13(2)17(20)21)14-9-6-5-7-10-14/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDPRUGHFSLRNUNE-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
3-[2-(2-ethoxyethoxy)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219180
2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 119219183
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
2-decoxy-N-(1-hydroxyethyl)acetamide
CID 88812152
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid
CID 119219105
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid (CID 119218636) is 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid is CCCCCOCC(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
The InChIKey is DPRUGHFSLRNUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-8-11-22-12-15(19)18-16(13(2)17(20)21)14-9-6-5-7-10-14/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid?
2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119218636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).