(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54356761
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804

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).