(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid

C13H22N2O5S2 — CID 165351093

IUPAC(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
SMILESCOC(=O)CCSC(=S)NCCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H22N2O5S2/c1-9(16)15-10(12(18)19)5-3-4-7-14-13(21)22-8-6-11(17)20-2/h10H,3-8H2,1-2H3,(H,14,21)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyGYOCMNRVJNAGQB-JTQLQIEISA-N
MW350.46 g/mol
LogP0.92
Rot. Bonds10

About (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid

(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid (PubChem CID 165351093) has the molecular formula C13H22N2O5S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
PubChem CID165351093
Molecular FormulaC13H22N2O5S2
Molecular Weight350.46 g/mol
Exact Mass350.10
IUPAC Name(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid
SMILESCOC(=O)CCSC(=S)NCCCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H22N2O5S2/c1-9(16)15-10(12(18)19)5-3-4-7-14-13(21)22-8-6-11(17)20-2/h10H,3-8H2,1-2H3,(H,14,21)(H,15,16)(H,18,19)/t10-/m0/s1
InChIKeyGYOCMNRVJNAGQB-JTQLQIEISA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
2,5-diacetamidopentanoic acid
CID 10398396
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
(2R)-5-methoxy-5-oxo-2-(pentylcarbamoylamino)pentanoic acid
CID 107825606
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2S)-5-methoxy-2-[3-(methylamino)propylcarbamoylamino]-5-oxopentanoic acid
CID 107826533
dimethyl 2-acetamidononanedioate
CID 71387450
(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid?
The IUPAC name of (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid (CID 165351093) is (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid?
The canonical SMILES for (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid is COC(=O)CCSC(=S)NCCCC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid?
The InChIKey is GYOCMNRVJNAGQB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O5S2/c1-9(16)15-10(12(18)19)5-3-4-7-14-13(21)22-8-6-11(17)20-2/h10H,3-8H2,1-2H3,(H,14,21)(H,15,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid?
(2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid has a molecular weight of 350.46 g/mol, XLogP of 0.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[(3-methoxy-3-oxopropyl)sulfanylcarbothioylamino]hexanoic acid is sourced from PubChem (CID 165351093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).