(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide

C23H28ClFN2O2 — CID 100640144

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(14-13-18-9-6-5-7-10-18)22(28)15-19-20(24)11-8-12-21(19)25/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyJUWUUMMYIXSRGO-SJORKVTESA-N
MW418.94 g/mol
LogP4.40
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100640144) 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-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100640144
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(14-13-18-9-6-5-7-10-18)22(28)15-19-20(24)11-8-12-21(19)25/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyJUWUUMMYIXSRGO-SJORKVTESA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132705652
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100653599
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540949
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540923
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549776
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100590975
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133221141
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100599716
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624577
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133233824
N-butan-2-yl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132724659

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide (CID 100640144) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is JUWUUMMYIXSRGO-SJORKVTESA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-4-16(2)26-23(29)17(3)27(14-13-18-9-6-5-7-10-18)22(28)15-19-20(24)11-8-12-21(19)25/h5-12,16-17H,4,13-15H2,1-3H3,(H,26,29)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 418.94 g/mol, XLogP of 4.40, 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-[[2-(2-chloro-6-fluorophenyl)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100640144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).