(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide

C21H25BrN2O4 — CID 100739355

IUPAC(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1[C@H](CC(=O)NC[C@H](O)c1cccc(Br)c1)NC(C)=O
InChIInChI=1S/C21H25BrN2O4/c1-3-28-20-10-5-4-9-17(20)18(24-14(2)25)12-21(27)23-13-19(26)15-7-6-8-16(22)11-15/h4-11,18-19,26H,3,12-13H2,1-2H3,(H,23,27)(H,24,25)/t18-,19-/m0/s1
InChIKeyHYUYTBOZNJTDHE-OALUTQOASA-N
MW449.35 g/mol
LogP3.26
Rot. Bonds9

About (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide

(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide (PubChem CID 100739355) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide
PubChem CID100739355
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1[C@H](CC(=O)NC[C@H](O)c1cccc(Br)c1)NC(C)=O
InChIInChI=1S/C21H25BrN2O4/c1-3-28-20-10-5-4-9-17(20)18(24-14(2)25)12-21(27)23-13-19(26)15-7-6-8-16(22)11-15/h4-11,18-19,26H,3,12-13H2,1-2H3,(H,23,27)(H,24,25)/t18-,19-/m0/s1
InChIKeyHYUYTBOZNJTDHE-OALUTQOASA-N
XLogP3.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 119237711
3-acetamido-3-(2-ethoxyphenyl)-N-[2-(methylamino)propyl]propanamide
CID 120830987
1-(3-bromophenyl)-2-(2-ethoxyanilino)ethanol
CID 60896322
3-acetamido-N-(2-amino-2-methylpropyl)-3-(2-ethoxyphenyl)propanamide
CID 119627423
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 119250389
3-acetamido-3-(2-ethoxyphenyl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446350
(1S)-1-(3-bromophenyl)-N-[1-(2-ethoxyphenyl)ethyl]ethanamine
CID 81381142
3-amino-2-(3-bromophenyl)-1-(2-ethoxyphenyl)propan-1-ol
CID 65187873
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
3-acetamido-N-(3-bromophenyl)-3-phenylpropanamide
CID 22107830
3-acetamido-N-(1-aminopropan-2-yl)-3-(2-ethoxyphenyl)-N-methylpropanamide
CID 119582642
N-[(1R)-1-(2-ethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]acetamide
CID 95282390

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide (CID 100739355) is (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide is CCOc1ccccc1[C@H](CC(=O)NC[C@H](O)c1cccc(Br)c1)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide?
The InChIKey is HYUYTBOZNJTDHE-OALUTQOASA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-3-28-20-10-5-4-9-17(20)18(24-14(2)25)12-21(27)23-13-19(26)15-7-6-8-16(22)11-15/h4-11,18-19,26H,3,12-13H2,1-2H3,(H,23,27)(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide?
(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide has a molecular weight of 449.35 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 100739355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).