2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate

C10H18N4O6S2 — CID 138453918

IUPAC2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
SMILES[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyKDJVKDYFFTWHBO-WDSKDSINSA-N
MW354.41 g/mol
LogP-6.68
Rot. Bonds11

About 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate

2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate (PubChem CID 138453918) has the molecular formula C10H18N4O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
PubChem CID138453918
Molecular FormulaC10H18N4O6S2
Molecular Weight354.41 g/mol
Exact Mass354.07
IUPAC Name2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
SMILES[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyKDJVKDYFFTWHBO-WDSKDSINSA-N
XLogP-6.68
TPSA193.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-6.68
H-Bond Donors ≤ 54
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 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate (CID 138453918) is 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate is [NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The InChIKey is KDJVKDYFFTWHBO-WDSKDSINSA-N. The full InChI is InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-,6-/m0/s1.
What are the key properties of 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate has a molecular weight of 354.41 g/mol, XLogP of -6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate is sourced from PubChem (CID 138453918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).