2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid

C27H43NO4 — CID 174987369

IUPAC2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)32-24-20-18-23(19-21-24)22-25(28)27(30)31/h9-10,18-21,25H,2-8,11-17,22,28H2,1H3,(H,30,31)/b10-9-
InChIKeyHZZPXXJHNMNQDC-KTKRTIGZSA-N
MW445.64 g/mol
LogP6.58
Rot. Bonds19

About 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid

2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid (PubChem CID 174987369) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
PubChem CID174987369
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)32-24-20-18-23(19-21-24)22-25(28)27(30)31/h9-10,18-21,25H,2-8,11-17,22,28H2,1H3,(H,30,31)/b10-9-
InChIKeyHZZPXXJHNMNQDC-KTKRTIGZSA-N
XLogP6.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
[4-(4-propylheptyl)phenyl] octadec-9-enoate
CID 169268668
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
phenyl heptadec-3-enoate
CID 54292851
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid (CID 174987369) is 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid?
The InChIKey is HZZPXXJHNMNQDC-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)32-24-20-18-23(19-21-24)22-25(28)27(30)31/h9-10,18-21,25H,2-8,11-17,22,28H2,1H3,(H,30,31)/b10-9-.
What are the key properties of 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid?
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid has a molecular weight of 445.64 g/mol, XLogP of 6.58, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 174987369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).