(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C23H28ClFN2O3 — CID 100624577

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-5-15(2)26-23(29)16(3)27(14-17-9-11-18(30-4)12-10-17)22(28)13-19-20(24)7-6-8-21(19)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyXPOKEMPILGTMEP-CVEARBPZSA-N
MW434.94 g/mol
LogP4.36
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100624577) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID100624577
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C23H28ClFN2O3/c1-5-15(2)26-23(29)16(3)27(14-17-9-11-18(30-4)12-10-17)22(28)13-19-20(24)7-6-8-21(19)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyXPOKEMPILGTMEP-CVEARBPZSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575650
(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
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575675
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100720801
(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]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540949
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624357
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624435
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100610311
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620913
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624195

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100624577) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is XPOKEMPILGTMEP-CVEARBPZSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-5-15(2)26-23(29)16(3)27(14-17-9-11-18(30-4)12-10-17)22(28)13-19-20(24)7-6-8-21(19)25/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 434.94 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100624577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).