(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate

C27H43NO3 — CID 118354702

IUPAC(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)31-27(30)25(28)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23,28H2,1H3/b10-9-
InChIKeyGPOJSONJTHCNQR-KTKRTIGZSA-N
MW429.65 g/mol
LogP6.66
Rot. Bonds18

About (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate

(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate (PubChem CID 118354702) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
PubChem CID118354702
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)31-27(30)25(28)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23,28H2,1H3/b10-9-
InChIKeyGPOJSONJTHCNQR-KTKRTIGZSA-N
XLogP6.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
CID 168953345
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168953351
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate?
The IUPAC name of (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate (CID 118354702) is (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate?
The canonical SMILES for (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)C(N)Cc1ccccc1.
What is the InChIKey of (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate?
The InChIKey is GPOJSONJTHCNQR-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)31-27(30)25(28)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23,28H2,1H3/b10-9-.
What are the key properties of (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate?
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate has a molecular weight of 429.65 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 118354702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).