2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid

C17H25NO4 — CID 56935731

IUPAC2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
SMILESCCCC(CCC)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-5-13(6-4-2)17(21)22-14-9-7-12(8-10-14)11-15(18)16(19)20/h7-10,13,15H,3-6,11,18H2,1-2H3,(H,19,20)
InChIKeyMFULFYJVRQUELS-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.76
Rot. Bonds9

About 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid

2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid (PubChem CID 56935731) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
PubChem CID56935731
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
SMILESCCCC(CCC)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-5-13(6-4-2)17(21)22-14-9-7-12(8-10-14)11-15(18)16(19)20/h7-10,13,15H,3-6,11,18H2,1-2H3,(H,19,20)
InChIKeyMFULFYJVRQUELS-UHFFFAOYSA-N
XLogP2.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid (CID 56935731) is 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid is CCCC(CCC)C(=O)Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid?
The InChIKey is MFULFYJVRQUELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-5-13(6-4-2)17(21)22-14-9-7-12(8-10-14)11-15(18)16(19)20/h7-10,13,15H,3-6,11,18H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid?
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 56935731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).