(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid

C21H26N2O6S — CID 56996659

IUPAC(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)S[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-12(2)11-16(21(28)29)22-18(25)17(30-13(3)24)9-6-10-23-19(26)14-7-4-5-8-15(14)20(23)27/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3,(H,22,25)(H,28,29)/t16-,17+/m0/s1
InChIKeyZNRDNRKGRDESQQ-DLBZAZTESA-N
MW434.51 g/mol
LogP2.33
Rot. Bonds10

About (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 56996659) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid
PubChem CID56996659
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)S[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H26N2O6S/c1-12(2)11-16(21(28)29)22-18(25)17(30-13(3)24)9-6-10-23-19(26)14-7-4-5-8-15(14)20(23)27/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3,(H,22,25)(H,28,29)/t16-,17+/m0/s1
InChIKeyZNRDNRKGRDESQQ-DLBZAZTESA-N
XLogP2.33
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]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

S-[1-[[(2S)-1-[(4-acetylpiperazin-1-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
CID 54536533
S-[(2S)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl] ethanethioate
CID 54121355
S-[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl] ethanethioate
CID 54147536
(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 70080057
S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
CID 10182676
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70080497
(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 54141469
(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70222259
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
(2R)-8-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenyloctanamide
CID 164676175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid (CID 56996659) is (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid is CC(=O)S[C@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZNRDNRKGRDESQQ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-12(2)11-16(21(28)29)22-18(25)17(30-13(3)24)9-6-10-23-19(26)14-7-4-5-8-15(14)20(23)27/h4-5,7-8,12,16-17H,6,9-11H2,1-3H3,(H,22,25)(H,28,29)/t16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 434.51 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 56996659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).