(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide

C20H22Cl2N2O3 — CID 59693712

IUPAC(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide
SMILESCC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C20H22Cl2N2O3/c1-13(25)19(9-15-7-8-16(21)10-17(15)22)24-20(26)18(23)12-27-11-14-5-3-2-4-6-14/h2-8,10,18-19H,9,11-12,23H2,1H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyQJOOLMKWHOPAIY-RBUKOAKNSA-N
MW409.31 g/mol
LogP3.15
Rot. Bonds9

About (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide

(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide (PubChem CID 59693712) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide
PubChem CID59693712
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide
SMILESCC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](N)COCc1ccccc1
InChIInChI=1S/C20H22Cl2N2O3/c1-13(25)19(9-15-7-8-16(21)10-17(15)22)24-20(26)18(23)12-27-11-14-5-3-2-4-6-14/h2-8,10,18-19H,9,11-12,23H2,1H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyQJOOLMKWHOPAIY-RBUKOAKNSA-N
XLogP3.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide (CID 59693712) is (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide is CC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](N)COCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide?
The InChIKey is QJOOLMKWHOPAIY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-13(25)19(9-15-7-8-16(21)10-17(15)22)24-20(26)18(23)12-27-11-14-5-3-2-4-6-14/h2-8,10,18-19H,9,11-12,23H2,1H3,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide?
(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide has a molecular weight of 409.31 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 59693712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).