(1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate

C15H28N6O6S2 — CID 91014089

About (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate

(1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 91014089) has the molecular formula C15H28N6O6S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 91014089
• Molecular Formula: C15H28N6O6S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.15
• IUPAC Name: (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
• SMILES: CC(N)=NOC(=O)C(N)CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON=C(C)N
• InChI: InChI=1S/C15H28N6O6S2/c1-8(16)20-26-12(22)10(18)6-28-29-7-11(13(23)27-21-9(2)17)19-14(24)25-15(3,4)5/h10-11H,6-7,18H2,1-5H3,(H2,16,20)(H2,17,21)(H,19,24)/t10?,11-/m0/s1
• InChIKey: BBNWRUKXVCGESU-DTIOYNMSSA-N
• XLogP: 0.26
• TPSA: 193.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate (CID 91014089) is (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate is CC(N)=NOC(=O)C(N)CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON=C(C)N.

What is the InChIKey of (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is BBNWRUKXVCGESU-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H28N6O6S2/c1-8(16)20-26-12(22)10(18)6-28-29-7-11(13(23)27-21-9(2)17)19-14(24)25-15(3,4)5/h10-11H,6-7,18H2,1-5H3,(H2,16,20)(H2,17,21)(H,19,24)/t10?,11-/m0/s1.

What are the key properties of (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate?

(1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 452.56 g/mol, XLogP of 0.26, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 91014089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).