(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide

C19H21BrN2O2 — CID 8752320

IUPAC(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-13(15-8-10-17(20)11-9-15)21-19(24)12-18(22-14(2)23)16-6-4-3-5-7-16/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,18-/m0/s1
InChIKeyLNHGYNAIOPIFEN-UGSOOPFHSA-N
MW389.29 g/mol
LogP3.89
Rot. Bonds6

About (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide

(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide (PubChem CID 8752320) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
PubChem CID8752320
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H21BrN2O2/c1-13(15-8-10-17(20)11-9-15)21-19(24)12-18(22-14(2)23)16-6-4-3-5-7-16/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,18-/m0/s1
InChIKeyLNHGYNAIOPIFEN-UGSOOPFHSA-N
XLogP3.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
3-acetamido-N-[1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 55717227
(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 8963040
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
CID 78776290
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
CID 112811989
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide (CID 8752320) is (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)N[C@@H](C)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide?
The InChIKey is LNHGYNAIOPIFEN-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-13(15-8-10-17(20)11-9-15)21-19(24)12-18(22-14(2)23)16-6-4-3-5-7-16/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,18-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide?
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide has a molecular weight of 389.29 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 8752320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).