(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide

C23H28ClFN2O2 — CID 100574362

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(15-18-9-12-20(25)13-10-18)22(28)14-11-19-7-5-6-8-21(19)24/h5-10,12-13,16-17H,4,11,14-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyLYMXLJHAJLAMJM-SJORKVTESA-N
MW418.94 g/mol
LogP4.74
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100574362) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100574362
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(15-18-9-12-20(25)13-10-18)22(28)14-11-19-7-5-6-8-21(19)24/h5-10,12-13,16-17H,4,11,14-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyLYMXLJHAJLAMJM-SJORKVTESA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132662442
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100690085
N-butan-2-yl-2-[(4-fluorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 132712575
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100574068
N-butan-2-yl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 132708082
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574041
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132705664
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 132658494
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100554862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (CID 100574362) is (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is LYMXLJHAJLAMJM-SJORKVTESA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(15-18-9-12-20(25)13-10-18)22(28)14-11-19-7-5-6-8-21(19)24/h5-10,12-13,16-17H,4,11,14-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 418.94 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100574362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).