(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid

C16H18I3N3O6 — CID 57110782

IUPAC(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
SMILESCCOC[C@H](NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)O
InChIInChI=1S/C16H18I3N3O6/c1-4-28-5-8(16(26)27)22-15(25)9-10(17)13(20-6(2)23)12(19)14(11(9)18)21-7(3)24/h8H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t8-/m0/s1
InChIKeyPUDWPSRASBXSPM-QMMMGPOBSA-N
MW729.05 g/mol
LogP2.64
Rot. Bonds8

About (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid

(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid (PubChem CID 57110782) has the molecular formula C16H18I3N3O6 and a molecular weight of 729.05 g/mol. Its IUPAC name is (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
PubChem CID57110782
Molecular FormulaC16H18I3N3O6
Molecular Weight729.05 g/mol
Exact Mass728.83
IUPAC Name(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
SMILESCCOC[C@H](NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)O
InChIInChI=1S/C16H18I3N3O6/c1-4-28-5-8(16(26)27)22-15(25)9-10(17)13(20-6(2)23)12(19)14(11(9)18)21-7(3)24/h8H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t8-/m0/s1
InChIKeyPUDWPSRASBXSPM-QMMMGPOBSA-N
XLogP2.64
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.05
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid?
The IUPAC name of (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid (CID 57110782) is (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid?
The canonical SMILES for (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid is CCOC[C@H](NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid?
The InChIKey is PUDWPSRASBXSPM-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18I3N3O6/c1-4-28-5-8(16(26)27)22-15(25)9-10(17)13(20-6(2)23)12(19)14(11(9)18)21-7(3)24/h8H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid?
(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid has a molecular weight of 729.05 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid is sourced from PubChem (CID 57110782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).