(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid

C17H15F2NO5S — CID 9292248

IUPAC(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H15F2NO5S/c18-17(19)26(24,25)13-8-6-12(7-9-13)15(21)20-14(16(22)23)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyLWBNDXDBRRANHE-AWEZNQCLSA-N
MW383.37 g/mol
LogP2.11
Rot. Bonds7

About (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 9292248) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID9292248
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H15F2NO5S/c18-17(19)26(24,25)13-8-6-12(7-9-13)15(21)20-14(16(22)23)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyLWBNDXDBRRANHE-AWEZNQCLSA-N
XLogP2.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
4-(difluoromethylsulfonyl)-N-(3-phenylpropyl)benzamide
CID 2446042
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid (CID 9292248) is (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LWBNDXDBRRANHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c18-17(19)26(24,25)13-8-6-12(7-9-13)15(21)20-14(16(22)23)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 383.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 9292248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).