methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate

C25H48N2O3 — CID 134156866

IUPACmethyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C25H48N2O3/c1-5-7-8-15-18-22(27-25(29)24(26)21(3)6-2)19-16-13-11-9-10-12-14-17-20-23(28)30-4/h13,16,21-22,24H,5-12,14-15,17-20,26H2,1-4H3,(H,27,29)/b16-13-/t21-,22?,24-/m0/s1
InChIKeyHZWHYHHHTXKWID-YZNHQVIWSA-N
MW424.67 g/mol
LogP5.66
Rot. Bonds19

About methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate

methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate (PubChem CID 134156866) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate
PubChem CID134156866
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Namemethyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C25H48N2O3/c1-5-7-8-15-18-22(27-25(29)24(26)21(3)6-2)19-16-13-11-9-10-12-14-17-20-23(28)30-4/h13,16,21-22,24H,5-12,14-15,17-20,26H2,1-4H3,(H,27,29)/b16-13-/t21-,22?,24-/m0/s1
InChIKeyHZWHYHHHTXKWID-YZNHQVIWSA-N
XLogP5.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate (CID 134156866) is methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate?
The InChIKey is HZWHYHHHTXKWID-YZNHQVIWSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-5-7-8-15-18-22(27-25(29)24(26)21(3)6-2)19-16-13-11-9-10-12-14-17-20-23(28)30-4/h13,16,21-22,24H,5-12,14-15,17-20,26H2,1-4H3,(H,27,29)/b16-13-/t21-,22?,24-/m0/s1.
What are the key properties of methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate?
methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate has a molecular weight of 424.67 g/mol, XLogP of 5.66, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]octadec-9-enoate is sourced from PubChem (CID 134156866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).