(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid

C21H23NO5 — CID 119367312

IUPAC(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-15(23)17-9-5-10-18(14-17)27-12-6-11-20(24)22-19(21(25)26)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyKMECRWVMYCZSET-LJQANCHMSA-N
MW369.42 g/mol
LogP2.86
Rot. Bonds10

About (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid

(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid (PubChem CID 119367312) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
PubChem CID119367312
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
SMILESCC(=O)c1cccc(OCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-15(23)17-9-5-10-18(14-17)27-12-6-11-20(24)22-19(21(25)26)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyKMECRWVMYCZSET-LJQANCHMSA-N
XLogP2.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 53263998
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid (CID 119367312) is (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid is CC(=O)c1cccc(OCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is KMECRWVMYCZSET-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(23)17-9-5-10-18(14-17)27-12-6-11-20(24)22-19(21(25)26)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid?
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).