(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate

C29H40NO3- — CID 122391298

IUPAC(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1
InChIKeyYHLNAFGXMQKMQX-CYPURTGSSA-M
MW450.64 g/mol
LogP5.61
Rot. Bonds18

About (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate (PubChem CID 122391298) has the molecular formula C29H40NO3- and a molecular weight of 450.64 g/mol. Its IUPAC name is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate
PubChem CID122391298
Molecular FormulaC29H40NO3-
Molecular Weight450.64 g/mol
Exact Mass450.30
IUPAC Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1
InChIKeyYHLNAFGXMQKMQX-CYPURTGSSA-M
XLogP5.61
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate (CID 122391298) is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate?
The InChIKey is YHLNAFGXMQKMQX-CYPURTGSSA-M. The full InChI is InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1.
What are the key properties of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate has a molecular weight of 450.64 g/mol, XLogP of 5.61, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 122391298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).