(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C19H35N5O10 — CID 171470743

About (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 171470743) has the molecular formula C19H35N5O10 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 171470743
• Molecular Formula: C19H35N5O10
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.24
• IUPAC Name: (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCOCCOCCNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H35N5O10/c20-6-9-33-11-12-34-10-8-22-18(31)21-7-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)4-5-15(25)26/h13-14H,1-12,20H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
• InChIKey: BJSBTWAKQNHIGW-KBPBESRZSA-N
• XLogP: -1.48
• TPSA: 238.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 171470743) is (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCOCCOCCNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is BJSBTWAKQNHIGW-KBPBESRZSA-N. The full InChI is InChI=1S/C19H35N5O10/c20-6-9-33-11-12-34-10-8-22-18(31)21-7-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)4-5-15(25)26/h13-14H,1-12,20H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 493.51 g/mol, XLogP of -1.48, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171470743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).