2-(7-methyloctanoylamino)-3-phenylpropanoic acid

C18H27NO3 — CID 170989333

IUPAC2-(7-methyloctanoylamino)-3-phenylpropanoic acid
SMILESCC(C)CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-14(2)9-5-3-8-12-17(20)19-16(18(21)22)13-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLWCURSTYQMCEPS-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.40
Rot. Bonds10

About 2-(7-methyloctanoylamino)-3-phenylpropanoic acid

2-(7-methyloctanoylamino)-3-phenylpropanoic acid (PubChem CID 170989333) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(7-methyloctanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(7-methyloctanoylamino)-3-phenylpropanoic acid
PubChem CID170989333
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(7-methyloctanoylamino)-3-phenylpropanoic acid
SMILESCC(C)CCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-14(2)9-5-3-8-12-17(20)19-16(18(21)22)13-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLWCURSTYQMCEPS-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aspartame
CID 134601
Lisinopril
CID 5362119
Ubenimex
CID 72172
Nateglinide
CID 5311309
Enalaprilat
CID 5462501
Phenylacetylglutamine
CID 92258
N-Acetyl-L-phenylalanine
CID 74839
Phenylpropionylglycine
CID 152323
Neotame
CID 9810996
Sacubitrilat
CID 10430040
Phenylacetylglycine
CID 68144
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(7-methyloctanoylamino)-3-phenylpropanoic acid (CID 170989333) is 2-(7-methyloctanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(7-methyloctanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(7-methyloctanoylamino)-3-phenylpropanoic acid is CC(C)CCCCCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(7-methyloctanoylamino)-3-phenylpropanoic acid?
The InChIKey is LWCURSTYQMCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(2)9-5-3-8-12-17(20)19-16(18(21)22)13-15-10-6-4-7-11-15/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(7-methyloctanoylamino)-3-phenylpropanoic acid?
2-(7-methyloctanoylamino)-3-phenylpropanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 170989333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).