(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid

C18H16F3NO6S — CID 89123726

IUPAC(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCS(=O)(=O)O)C(=O)O)c1ccccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO6S/c19-18(20,21)14-8-4-3-6-12(14)11-5-1-2-7-13(11)16(23)22-15(17(24)25)9-10-29(26,27)28/h1-8,15H,9-10H2,(H,22,23)(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyLAIYDOIKDNJNTM-HNNXBMFYSA-N
MW431.39 g/mol
LogP2.83
Rot. Bonds7

About (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid

(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid (PubChem CID 89123726) has the molecular formula C18H16F3NO6S and a molecular weight of 431.39 g/mol. Its IUPAC name is (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
PubChem CID89123726
Molecular FormulaC18H16F3NO6S
Molecular Weight431.39 g/mol
Exact Mass431.07
IUPAC Name(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCS(=O)(=O)O)C(=O)O)c1ccccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3NO6S/c19-18(20,21)14-8-4-3-6-12(14)11-5-1-2-7-13(11)16(23)22-15(17(24)25)9-10-29(26,27)28/h1-8,15H,9-10H2,(H,22,23)(H,24,25)(H,26,27,28)/t15-/m0/s1
InChIKeyLAIYDOIKDNJNTM-HNNXBMFYSA-N
XLogP2.83
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.83
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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Related Compounds

3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343
(2S)-2-[(2-aminobenzoyl)amino]-4-sulfobutanoic acid
CID 87371196
(2S)-2-[(2-hexylbenzoyl)amino]-4-sulfobutanoic acid
CID 87371983
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
(2S)-2-[(2-methyl-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123732
(3S)-4-butoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87373080
(2S)-2-[(2-ethoxy-6-phenylbenzoyl)amino]-4-sulfobutanoic acid
CID 89123680
2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623795
(2S)-2-[(2-propylnaphthalene-1-carbonyl)amino]-4-sulfobutanoic acid
CID 89123519
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424

Frequently Asked Questions

What is the IUPAC name of (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid (CID 89123726) is (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid is O=C(N[C@@H](CCS(=O)(=O)O)C(=O)O)c1ccccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid?
The InChIKey is LAIYDOIKDNJNTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO6S/c19-18(20,21)14-8-4-3-6-12(14)11-5-1-2-7-13(11)16(23)22-15(17(24)25)9-10-29(26,27)28/h1-8,15H,9-10H2,(H,22,23)(H,24,25)(H,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid?
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid has a molecular weight of 431.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 89123726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).