3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid

C17H25NO4 — CID 644809

IUPAC3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid
SMILESCCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHHFZQEVZQYBHAR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.09
Rot. Bonds9

About 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid

3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid (PubChem CID 644809) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid
PubChem CID644809
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid
SMILESCCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHHFZQEVZQYBHAR-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.09
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

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CID 151012
Tiropramide
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Pxs-4728A
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(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
Ono-4817
CID 9888141
Benzamide, 4-methoxy-N-(3-(4-morpholinyl)propyl)-
CID 95240
2-((4-(Propan-2-yloxy)phenyl)formamido)acetic acid
CID 870166
N-Benzoyl-L-tyrosine ethyl ester
CID 77033
4-Ethoxy-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2850672
4-Methyoxybenzoyl-N-glycine
CID 128847
Pxs-4728
CID 71812247
ACETOHYDROXAMIC ACID, 2-(p-METHOXYBENZAMIDO)-
CID 47697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid (CID 644809) is 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid is CCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid?
The InChIKey is HHFZQEVZQYBHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid?
3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-pentoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 644809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).