methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C8H16N2O4S2 — CID 2724377

IUPACmethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC
InChIInChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3/t5-,6-/m0/s1
InChIKeyNXPNPYNCKSWEHA-WDSKDSINSA-N
MW268.36 g/mol
LogP-0.63
Rot. Bonds7

About methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 2724377) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID2724377
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Namemethyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC
InChIInChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3/t5-,6-/m0/s1
InChIKeyNXPNPYNCKSWEHA-WDSKDSINSA-N
XLogP-0.63
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 2724377) is methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is NXPNPYNCKSWEHA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 268.36 g/mol, XLogP of -0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 2724377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).