(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid

C13H23NO5S3 — CID 90192248

IUPAC(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid
SMILESCOC(=O)[C@@H](C)CSC(=O)N[C@@H](CSSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO5S3/c1-8(11(17)19-5)6-20-12(18)14-9(10(15)16)7-21-22-13(2,3)4/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,16)/t8-,9-/m0/s1
InChIKeyDVHFXZMEMXKXBC-IUCAKERBSA-N
MW369.53 g/mol
LogP2.87
Rot. Bonds8

About (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid

(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid (PubChem CID 90192248) has the molecular formula C13H23NO5S3 and a molecular weight of 369.53 g/mol. Its IUPAC name is (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid
PubChem CID90192248
Molecular FormulaC13H23NO5S3
Molecular Weight369.53 g/mol
Exact Mass369.07
IUPAC Name(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid
SMILESCOC(=O)[C@@H](C)CSC(=O)N[C@@H](CSSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO5S3/c1-8(11(17)19-5)6-20-12(18)14-9(10(15)16)7-21-22-13(2,3)4/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,16)/t8-,9-/m0/s1
InChIKeyDVHFXZMEMXKXBC-IUCAKERBSA-N
XLogP2.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-(tert-butyldisulfanyl)propanoate
CID 176893883
(2S)-3-(tert-butyldisulfanyl)-2-hydrazinylpropanoyl iodide
CID 90160125
(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
CID 175700271
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
CID 88545487
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
CID 122677561
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
CID 158453701
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid (CID 90192248) is (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid is COC(=O)[C@@H](C)CSC(=O)N[C@@H](CSSC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid?
The InChIKey is DVHFXZMEMXKXBC-IUCAKERBSA-N. The full InChI is InChI=1S/C13H23NO5S3/c1-8(11(17)19-5)6-20-12(18)14-9(10(15)16)7-21-22-13(2,3)4/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid?
(2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid has a molecular weight of 369.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(tert-butyldisulfanyl)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfanylcarbonylamino]propanoic acid is sourced from PubChem (CID 90192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).