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

C27H43NO3 — CID 52922059

IUPAC(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid
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)/b10-9-/t25-/m0/s1
InChIKeyUWKNPULCJWBBDD-JRUKXMRZSA-N
MW429.65 g/mol
LogP6.84
Rot. Bonds19

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

(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 52922059) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid
PubChem CID52922059
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid
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)/b10-9-/t25-/m0/s1
InChIKeyUWKNPULCJWBBDD-JRUKXMRZSA-N
XLogP6.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid (CID 52922059) is (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid 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-phenylpropanoic acid?
The InChIKey is UWKNPULCJWBBDD-JRUKXMRZSA-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)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)/b10-9-/t25-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 429.65 g/mol, XLogP of 6.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 52922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).