(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate

C27H42NO3- — CID 122391266

IUPAC(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1
InChIKeyUWKNPULCJWBBDD-JRUKXMRZSA-M
MW428.64 g/mol
LogP5.50
Rot. Bonds19

About (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate

(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate (PubChem CID 122391266) has the molecular formula C27H42NO3- and a molecular weight of 428.64 g/mol. Its IUPAC name is (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate
PubChem CID122391266
Molecular FormulaC27H42NO3-
Molecular Weight428.64 g/mol
Exact Mass428.32
IUPAC Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1
InChIKeyUWKNPULCJWBBDD-JRUKXMRZSA-M
XLogP5.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.50
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-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate (CID 122391266) is (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate?
The InChIKey is UWKNPULCJWBBDD-JRUKXMRZSA-M. 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)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate has a molecular weight of 428.64 g/mol, XLogP of 5.50, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 122391266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).