(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid

C16H21F3N2O5S — CID 158849703

IUPAC(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)CCS(=O)(=O)O
InChIInChI=1S/C16H21F3N2O5S/c1-10(2)9-13(14(22)7-8-27(24,25)26)21-15(23)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3,(H2,20,21,23)(H,24,25,26)/t13-/m0/s1
InChIKeyIZHFBXNZUNCPGB-ZDUSSCGKSA-N
MW410.41 g/mol
LogP3.09
Rot. Bonds8

About (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid

(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid (PubChem CID 158849703) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid.

Molecular Properties

Compound Name(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid
PubChem CID158849703
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)CCS(=O)(=O)O
InChIInChI=1S/C16H21F3N2O5S/c1-10(2)9-13(14(22)7-8-27(24,25)26)21-15(23)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3,(H2,20,21,23)(H,24,25,26)/t13-/m0/s1
InChIKeyIZHFBXNZUNCPGB-ZDUSSCGKSA-N
XLogP3.09
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid?
The IUPAC name of (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid (CID 158849703) is (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid.
What is the SMILES notation for (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid?
The canonical SMILES for (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid is CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)CCS(=O)(=O)O.
What is the InChIKey of (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid?
The InChIKey is IZHFBXNZUNCPGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21F3N2O5S/c1-10(2)9-13(14(22)7-8-27(24,25)26)21-15(23)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,10,13H,7-9H2,1-2H3,(H2,20,21,23)(H,24,25,26)/t13-/m0/s1.
What are the key properties of (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid?
(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid has a molecular weight of 410.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid is sourced from PubChem (CID 158849703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).