(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

C23H30FN3O4S — CID 125099136

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-13-20(24)14-12-19)22(28)16-27(32(4,30)31)21-9-7-6-8-10-21/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m1/s1
InChIKeySWJDOKYEZPPIIE-MSOLQXFVSA-N
MW463.58 g/mol
LogP2.92
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125099136) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125099136
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-13-20(24)14-12-19)22(28)16-27(32(4,30)31)21-9-7-6-8-10-21/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m1/s1
InChIKeySWJDOKYEZPPIIE-MSOLQXFVSA-N
XLogP2.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100571238
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125073798
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132724365
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125070080
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132732551
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572005
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100570215
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 100571799
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125091926
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093509
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093510

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125099136) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is SWJDOKYEZPPIIE-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-5-17(2)25-23(29)18(3)26(15-19-11-13-20(24)14-12-19)22(28)16-27(32(4,30)31)21-9-7-6-8-10-21/h6-14,17-18H,5,15-16H2,1-4H3,(H,25,29)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 463.58 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125099136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).