(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C23H28BrClN2O3 — CID 100538031

IUPAC(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-5-16(3)26-23(29)17(4)27(13-18-8-6-7-15(2)11-18)22(28)14-30-21-10-9-19(25)12-20(21)24/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyJXULSCSRLHTPIF-SJORKVTESA-N
MW495.85 g/mol
LogP5.12
Rot. Bonds9

About (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100538031) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100538031
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-5-16(3)26-23(29)17(4)27(13-18-8-6-7-15(2)11-18)22(28)14-30-21-10-9-19(25)12-20(21)24/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17+/m1/s1
InChIKeyJXULSCSRLHTPIF-SJORKVTESA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100606069
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100667025
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100538212
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100537861
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100540343
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132667145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100538031) is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is JXULSCSRLHTPIF-SJORKVTESA-N. The full InChI is InChI=1S/C23H28BrClN2O3/c1-5-16(3)26-23(29)17(4)27(13-18-8-6-7-15(2)11-18)22(28)14-30-21-10-9-19(25)12-20(21)24/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 495.85 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100538031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).