(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide

C12H22N4O4S2 — CID 21125998

IUPAC(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)NC)NC(C)=O
InChIInChI=1S/C12H22N4O4S2/c1-7(17)15-9(11(19)13-3)5-21-22-6-10(12(20)14-4)16-8(2)18/h9-10H,5-6H2,1-4H3,(H,13,19)(H,14,20)(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyGMJXKVUCHONUPV-UWVGGRQHSA-N
MW350.47 g/mol
LogP-1.13
Rot. Bonds9

About (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide

(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide (PubChem CID 21125998) has the molecular formula C12H22N4O4S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
PubChem CID21125998
Molecular FormulaC12H22N4O4S2
Molecular Weight350.47 g/mol
Exact Mass350.11
IUPAC Name(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)NC)NC(C)=O
InChIInChI=1S/C12H22N4O4S2/c1-7(17)15-9(11(19)13-3)5-21-22-6-10(12(20)14-4)16-8(2)18/h9-10H,5-6H2,1-4H3,(H,13,19)(H,14,20)(H,15,17)(H,16,18)/t9-,10-/m0/s1
InChIKeyGMJXKVUCHONUPV-UWVGGRQHSA-N
XLogP-1.13
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide (CID 21125998) is (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide is CNC(=O)[C@H](CSSC[C@H](NC(C)=O)C(=O)NC)NC(C)=O.
What is the InChIKey of (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide?
The InChIKey is GMJXKVUCHONUPV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N4O4S2/c1-7(17)15-9(11(19)13-3)5-21-22-6-10(12(20)14-4)16-8(2)18/h9-10H,5-6H2,1-4H3,(H,13,19)(H,14,20)(H,15,17)(H,16,18)/t9-,10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide?
(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide has a molecular weight of 350.47 g/mol, XLogP of -1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]-N-methylpropanamide is sourced from PubChem (CID 21125998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).