2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

C18H21ClF3NO3S — CID 170769687

IUPAC2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESC=C(Cl)C(=C)c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C18H21ClF3NO3S/c1-11(12(2)19)13-3-5-14(6-4-13)17(26,18(20,21)22)8-10-27-9-7-15(23)16(24)25/h3-6,15,26H,1-2,7-10,23H2,(H,24,25)
InChIKeyBPGBPCPGLNRKFQ-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.13
Rot. Bonds10

About 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170769687) has the molecular formula C18H21ClF3NO3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170769687
Molecular FormulaC18H21ClF3NO3S
Molecular Weight423.88 g/mol
Exact Mass423.09
IUPAC Name2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESC=C(Cl)C(=C)c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C18H21ClF3NO3S/c1-11(12(2)19)13-3-5-14(6-4-13)17(26,18(20,21)22)8-10-27-9-7-15(23)16(24)25/h3-6,15,26H,1-2,7-10,23H2,(H,24,25)
InChIKeyBPGBPCPGLNRKFQ-UHFFFAOYSA-N
XLogP4.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (CID 170769687) is 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is C=C(Cl)C(=C)c1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is BPGBPCPGLNRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3NO3S/c1-11(12(2)19)13-3-5-14(6-4-13)17(26,18(20,21)22)8-10-27-9-7-15(23)16(24)25/h3-6,15,26H,1-2,7-10,23H2,(H,24,25).
What are the key properties of 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 423.88 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).