3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid

C17H26N2O4 — CID 122012489

IUPAC3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid
SMILESCOCCCCC(NC(=O)N(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-19(12-11-16(20)21)17(22)18-15(10-6-7-13-23-2)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyGOIUSCFDMCPOER-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds10

About 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid

3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122012489) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid
PubChem CID122012489
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid
SMILESCOCCCCC(NC(=O)N(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O4/c1-19(12-11-16(20)21)17(22)18-15(10-6-7-13-23-2)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyGOIUSCFDMCPOER-UHFFFAOYSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
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

3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid
CID 122000751
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
N-[7-(dimethylamino)-1-phenylheptyl]benzamide
CID 3027100
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
4-[[cyclopropyl(ethyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 61195062
4-[(2-methoxy-1-phenylethyl)amino]butanoic acid
CID 103913559
6-[(5-methoxy-1-phenylpentyl)amino]pyridine-2-carboxylic acid
CID 122057074
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
N'-(3-methoxypropyl)-N,N'-dimethyl-1-phenylpropane-1,3-diamine
CID 55140895
3-[[1-(2-fluorophenyl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122003284
4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
CID 119173149

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid (CID 122012489) is 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid is COCCCCC(NC(=O)N(C)CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is GOIUSCFDMCPOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-19(12-11-16(20)21)17(22)18-15(10-6-7-13-23-2)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid?
3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122012489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).