2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid

C23H32N4O10S — CID 166074897

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid (PubChem CID 166074897) has the molecular formula C23H32N4O10S and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid
• PubChem CID: 166074897
• Molecular Formula: C23H32N4O10S
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.18
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid
• SMILES: CC(CN(CC(=O)O)CC(Cc1ccc(NC=S)cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C23H32N4O10S/c1-15(26(10-20(30)31)11-21(32)33)7-25(9-19(28)29)8-18(27(12-22(34)35)13-23(36)37)6-16-2-4-17(5-3-16)24-14-38/h2-5,14-15,18H,6-13H2,1H3,(H,24,38)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: NCSHMHGDVQFSQK-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 208.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid (CID 166074897) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid is CC(CN(CC(=O)O)CC(Cc1ccc(NC=S)cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid?

The InChIKey is NCSHMHGDVQFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O10S/c1-15(26(10-20(30)31)11-21(32)33)7-25(9-19(28)29)8-18(27(12-22(34)35)13-23(36)37)6-16-2-4-17(5-3-16)24-14-38/h2-5,14-15,18H,6-13H2,1H3,(H,24,38)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid has a molecular weight of 556.59 g/mol, XLogP of -0.32, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 166074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).