methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate

C21H39NO3 — CID 169491731

IUPACmethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC)C(=O)OC
InChIInChI=1S/C21H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(5-2)21(24)25-3/h10-11,19H,4-9,12-18H2,1-3H3,(H,22,23)/b11-10-/t19-/m0/s1
InChIKeyYRYSGQMHUIAXPV-GDWUOILNSA-N
MW353.55 g/mol
LogP5.31
Rot. Bonds16

About methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate

methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate (PubChem CID 169491731) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate
PubChem CID169491731
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namemethyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC)C(=O)OC
InChIInChI=1S/C21H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(5-2)21(24)25-3/h10-11,19H,4-9,12-18H2,1-3H3,(H,22,23)/b11-10-/t19-/m0/s1
InChIKeyYRYSGQMHUIAXPV-GDWUOILNSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.31
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 methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate (CID 169491731) is methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate?
The InChIKey is YRYSGQMHUIAXPV-GDWUOILNSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(5-2)21(24)25-3/h10-11,19H,4-9,12-18H2,1-3H3,(H,22,23)/b11-10-/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate?
methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate has a molecular weight of 353.55 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-hexadec-9-enoyl]amino]butanoate is sourced from PubChem (CID 169491731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).