2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

C27H47F3N2O5S — CID 173406232

IUPAC2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCC=C(SC[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCCC
InChIInChI=1S/C27H47F3N2O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(22(33)17-6-4-2)38-20-21(25(36)31-19-24(34)35)32-26(37)27(28,29)30/h18,21-22,33H,3-17,19-20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t21-,22-/m0/s1
InChIKeySJFMHIXICVUIFZ-VXKWHMMOSA-N
MW568.74 g/mol
LogP6.10
Rot. Bonds23

About 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (PubChem CID 173406232) has the molecular formula C27H47F3N2O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
PubChem CID173406232
Molecular FormulaC27H47F3N2O5S
Molecular Weight568.74 g/mol
Exact Mass568.32
IUPAC Name2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCC=C(SC[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCCC
InChIInChI=1S/C27H47F3N2O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(22(33)17-6-4-2)38-20-21(25(36)31-19-24(34)35)32-26(37)27(28,29)30/h18,21-22,33H,3-17,19-20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t21-,22-/m0/s1
InChIKeySJFMHIXICVUIFZ-VXKWHMMOSA-N
XLogP6.10
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (CID 173406232) is 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is CCCCCCCCCCCCCC=C(SC[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCCC.
What is the InChIKey of 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
The InChIKey is SJFMHIXICVUIFZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H47F3N2O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(22(33)17-6-4-2)38-20-21(25(36)31-19-24(34)35)32-26(37)27(28,29)30/h18,21-22,33H,3-17,19-20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/t21-,22-/m0/s1.
What are the key properties of 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?
2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid has a molecular weight of 568.74 g/mol, XLogP of 6.10, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 173406232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).