(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid

C12H22N2O5S2 — CID 118169303

IUPAC(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSC[C@H]1CC[C@@H](CSC[C@H](N)C(=O)O)O1)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c13-9(11(15)16)5-20-3-7-1-2-8(19-7)4-21-6-10(14)12(17)18/h7-10H,1-6,13-14H2,(H,15,16)(H,17,18)/t7-,8+,9-,10-/m0/s1
InChIKeyBRFAQAHIBWUNFN-JXUBOQSCSA-N
MW338.45 g/mol
LogP-0.18
Rot. Bonds10

About (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid (PubChem CID 118169303) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
PubChem CID118169303
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSC[C@H]1CC[C@@H](CSC[C@H](N)C(=O)O)O1)C(=O)O
InChIInChI=1S/C12H22N2O5S2/c13-9(11(15)16)5-20-3-7-1-2-8(19-7)4-21-6-10(14)12(17)18/h7-10H,1-6,13-14H2,(H,15,16)(H,17,18)/t7-,8+,9-,10-/m0/s1
InChIKeyBRFAQAHIBWUNFN-JXUBOQSCSA-N
XLogP-0.18
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315
(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
(2R)-2-amino-3-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]propanoic acid
CID 58071240
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
CID 154662210
(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
CID 107773505
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362521
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-cyclopropylpropanoic acid
CID 519178
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
(2S)-2-amino-3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid (CID 118169303) is (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid is N[C@@H](CSC[C@H]1CC[C@@H](CSC[C@H](N)C(=O)O)O1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is BRFAQAHIBWUNFN-JXUBOQSCSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c13-9(11(15)16)5-20-3-7-1-2-8(19-7)4-21-6-10(14)12(17)18/h7-10H,1-6,13-14H2,(H,15,16)(H,17,18)/t7-,8+,9-,10-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 338.45 g/mol, XLogP of -0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 118169303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).