2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid

C26H34N4O10S — CID 178091827

About 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid

2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid (PubChem CID 178091827) has the molecular formula C26H34N4O10S and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid
• PubChem CID: 178091827
• Molecular Formula: C26H34N4O10S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid
• SMILES: N#CSc1ccc(C[C@H](CN(CC(=O)O)[C@@H]2CCCC(N(CC(=O)O)CC(=O)O)C2)N(CC(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C26H34N4O10S/c27-16-41-21-6-4-17(5-7-21)8-20(30(14-25(37)38)15-26(39)40)10-28(11-22(31)32)18-2-1-3-19(9-18)29(12-23(33)34)13-24(35)36/h4-7,18-20H,1-3,8-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t18-,19?,20-/m1/s1
• InChIKey: UGFUAOZLHXUGDK-YSSMNDQQSA-N
• XLogP: 0.81
• TPSA: 220.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid?

The IUPAC name of 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid (CID 178091827) is 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid?

The canonical SMILES for 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid is N#CSc1ccc(C[C@H](CN(CC(=O)O)[C@@H]2CCCC(N(CC(=O)O)CC(=O)O)C2)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid?

The InChIKey is UGFUAOZLHXUGDK-YSSMNDQQSA-N. The full InChI is InChI=1S/C26H34N4O10S/c27-16-41-21-6-4-17(5-7-21)8-20(30(14-25(37)38)15-26(39)40)10-28(11-22(31)32)18-2-1-3-19(9-18)29(12-23(33)34)13-24(35)36/h4-7,18-20H,1-3,8-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t18-,19?,20-/m1/s1.

What are the key properties of 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid?

2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid has a molecular weight of 594.64 g/mol, XLogP of 0.81, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-3-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-thiocyanatophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 178091827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).