(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid

C25H40N4O12S — CID 101253111

About (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 101253111) has the molecular formula C25H40N4O12S and a molecular weight of 620.68 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 101253111
• Molecular Formula: C25H40N4O12S
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.24
• IUPAC Name: (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: COc1cc(COC(=O)NCCCOCCOCCOCCCNC(=O)CSC[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H40N4O12S/c1-36-21-13-18(20(29(34)35)14-22(21)37-2)15-41-25(33)28-6-4-8-39-10-12-40-11-9-38-7-3-5-27-23(30)17-42-16-19(26)24(31)32/h13-14,19H,3-12,15-17,26H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)/t19-/m0/s1
• InChIKey: DXESMJGPLRHRDJ-IBGZPJMESA-N
• XLogP: 0.93
• TPSA: 220.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 101253111) is (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid is COc1cc(COC(=O)NCCCOCCOCCOCCCNC(=O)CSC[C@H](N)C(=O)O)c([N+](=O)[O-])cc1OC.

What is the InChIKey of (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is DXESMJGPLRHRDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H40N4O12S/c1-36-21-13-18(20(29(34)35)14-22(21)37-2)15-41-25(33)28-6-4-8-39-10-12-40-11-9-38-7-3-5-27-23(30)17-42-16-19(26)24(31)32/h13-14,19H,3-12,15-17,26H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)/t19-/m0/s1.

What are the key properties of (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid?

(2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 620.68 g/mol, XLogP of 0.93, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[2-[3-[2-[2-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 101253111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).