(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid

C18H24N2O8S2 — CID 159320071

IUPAC(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid
SMILESCc1ccc(S(=O)(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H24N2O8S2/c1-11-2-4-12(5-3-11)30(27,28)29-10-14(15(21)7-9-17(23)24)20-16(22)8-6-13(19)18(25)26/h2-5,13-14H,6-10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyWIAAIUKCYHPHGI-KBPBESRZSA-N
MW460.53 g/mol
LogP0.53
Rot. Bonds13

About (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid

(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid (PubChem CID 159320071) has the molecular formula C18H24N2O8S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid
PubChem CID159320071
Molecular FormulaC18H24N2O8S2
Molecular Weight460.53 g/mol
Exact Mass460.10
IUPAC Name(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid
SMILESCc1ccc(S(=O)(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C18H24N2O8S2/c1-11-2-4-12(5-3-11)30(27,28)29-10-14(15(21)7-9-17(23)24)20-16(22)8-6-13(19)18(25)26/h2-5,13-14H,6-10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1
InChIKeyWIAAIUKCYHPHGI-KBPBESRZSA-N
XLogP0.53
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170443409
5-(4-aminopentanoylamino)-6-dimethylarsanylsulfanyl-4-oxohexanoic acid
CID 58066883
5-[(4-amino-4-carboxybutanoyl)amino]-6-[2-[2-chloro-5-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyl-4-oxohexanoic acid
CID 159921374
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
(4R)-4-amino-4-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 67626596
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid?
The IUPAC name of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid (CID 159320071) is (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid.
What is the SMILES notation for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid?
The canonical SMILES for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid is Cc1ccc(S(=O)(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)CCC(=O)O)cc1.
What is the InChIKey of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid?
The InChIKey is WIAAIUKCYHPHGI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O8S2/c1-11-2-4-12(5-3-11)30(27,28)29-10-14(15(21)7-9-17(23)24)20-16(22)8-6-13(19)18(25)26/h2-5,13-14H,6-10,19H2,1H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid?
(5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid has a molecular weight of 460.53 g/mol, XLogP of 0.53, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-(4-methylphenyl)sulfonylsulfanyl-4-oxohexanoic acid is sourced from PubChem (CID 159320071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).