(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C26H32ClN3O6S — CID 10602734

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C)C(=O)O
InChIInChI=1S/C26H32ClN3O6S/c1-15(2)22(30-23(32)18-14-17(27)9-10-21(18)31)25(34)29-20(13-16-7-5-4-6-8-16)24(33)28-19(26(35)36)11-12-37-3/h4-10,14-15,19-20,22,31H,11-13H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t19-,20-,22-/m0/s1
InChIKeyGKYZROFAVZPJLU-ONTIZHBOSA-N
MW550.08 g/mol
LogP2.85
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10602734) has the molecular formula C26H32ClN3O6S and a molecular weight of 550.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10602734
Molecular FormulaC26H32ClN3O6S
Molecular Weight550.08 g/mol
Exact Mass549.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C)C(=O)O
InChIInChI=1S/C26H32ClN3O6S/c1-15(2)22(30-23(32)18-14-17(27)9-10-21(18)31)25(34)29-20(13-16-7-5-4-6-8-16)24(33)28-19(26(35)36)11-12-37-3/h4-10,14-15,19-20,22,31H,11-13H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t19-,20-,22-/m0/s1
InChIKeyGKYZROFAVZPJLU-ONTIZHBOSA-N
XLogP2.85
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic 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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 11801054
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155722
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13055288
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700424
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254458
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 10602734) is (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(Cl)ccc1O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GKYZROFAVZPJLU-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-15(2)22(30-23(32)18-14-17(27)9-10-21(18)31)25(34)29-20(13-16-7-5-4-6-8-16)24(33)28-19(26(35)36)11-12-37-3/h4-10,14-15,19-20,22,31H,11-13H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t19-,20-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 550.08 g/mol, XLogP of 2.85, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10602734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).