(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C22H26BrNO4S — CID 21303084

IUPAC(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CC(Sc2ccccc2Br)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C22H26BrNO4S/c1-14(2)12-18(22(26)27)24-21(25)20(29-19-7-5-4-6-17(19)23)13-15-8-10-16(28-3)11-9-15/h4-11,14,18,20H,12-13H2,1-3H3,(H,24,25)(H,26,27)/t18-,20?/m0/s1
InChIKeyONDGYNLUYICIHH-LROBGIAVSA-N
MW480.42 g/mol
LogP4.78
Rot. Bonds10

About (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 21303084) has the molecular formula C22H26BrNO4S and a molecular weight of 480.42 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID21303084
Molecular FormulaC22H26BrNO4S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Name(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CC(Sc2ccccc2Br)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C22H26BrNO4S/c1-14(2)12-18(22(26)27)24-21(25)20(29-19-7-5-4-6-17(19)23)13-15-8-10-16(28-3)11-9-15/h4-11,14,18,20H,12-13H2,1-3H3,(H,24,25)(H,26,27)/t18-,20?/m0/s1
InChIKeyONDGYNLUYICIHH-LROBGIAVSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 21303084) is (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid is COc1ccc(CC(Sc2ccccc2Br)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ONDGYNLUYICIHH-LROBGIAVSA-N. The full InChI is InChI=1S/C22H26BrNO4S/c1-14(2)12-18(22(26)27)24-21(25)20(29-19-7-5-4-6-17(19)23)13-15-8-10-16(28-3)11-9-15/h4-11,14,18,20H,12-13H2,1-3H3,(H,24,25)(H,26,27)/t18-,20?/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 480.42 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 21303084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).