(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

C19H22FIN2O9 — CID 154619079

IUPAC(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(I)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H22FIN2O9/c20-13-9-11(21)4-5-12(13)17(27)22-8-2-1-3-16(31-10-24)32-19(30)23-14(18(28)29)6-7-15(25)26/h4-5,9-10,14,16H,1-3,6-8H2,(H,22,27)(H,23,30)(H,25,26)(H,28,29)/t14-,16-/m0/s1
InChIKeyWHSXQHNEMYUKGH-HOCLYGCPSA-N
MW568.29 g/mol
LogP1.87
Rot. Bonds14

About (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619079) has the molecular formula C19H22FIN2O9 and a molecular weight of 568.29 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
PubChem CID154619079
Molecular FormulaC19H22FIN2O9
Molecular Weight568.29 g/mol
Exact Mass568.04
IUPAC Name(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(I)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H22FIN2O9/c20-13-9-11(21)4-5-12(13)17(27)22-8-2-1-3-16(31-10-24)32-19(30)23-14(18(28)29)6-7-15(25)26/h4-5,9-10,14,16H,1-3,6-8H2,(H,22,27)(H,23,30)(H,25,26)(H,28,29)/t14-,16-/m0/s1
InChIKeyWHSXQHNEMYUKGH-HOCLYGCPSA-N
XLogP1.87
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.29
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid with MolForge

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Related Compounds

Ctt-1057
CID 73386645
N-{[(1s)-1-Carboxy-5-{[(4-Iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-Glutamic Acid
CID 24951652
(S)-2-(3-((S)-1-carboxy-5-(4-fluorobenzamido)pentyl)ureido)pentanedioic acid
CID 25178768
(2S)-2-[[(3S)-3-carboxy-3-[(4-iodobenzoyl)amino]propyl]carbamoylamino]pentanedioic acid
CID 149751696
(2S)-2-[[(3S)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
CID 152682917
(2S)-2-[[(2S)-2-[4-[(4-fluorobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
CID 155883781
(2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
CID 155883784
N-(4-Fluorobenzoyl)-L-Gamma-Glutamyl-5-{[(S)-{[(1s)-1,3-Dicarboxypropyl]amino}(Hydroxy)phosphoryl]oxy}-L-Norvaline
CID 86306042
(2S)-2-[[(3R)-3-carboxy-3-[(4-iodobenzoyl)amino]propyl]carbamoylamino]pentanedioic acid
CID 149751695
(2S)-2-[[(3R)-3-carboxy-3-[4-[(4-iodobenzoyl)amino]butanoylamino]propyl]carbamoylamino]pentanedioic acid
CID 152682918
US10736974, Entry 15
CID 148671435
US10736974, Entry 14
CID 149314116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (CID 154619079) is (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)c1ccc(I)cc1F)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The InChIKey is WHSXQHNEMYUKGH-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H22FIN2O9/c20-13-9-11(21)4-5-12(13)17(27)22-8-2-1-3-16(31-10-24)32-19(30)23-14(18(28)29)6-7-15(25)26/h4-5,9-10,14,16H,1-3,6-8H2,(H,22,27)(H,23,30)(H,25,26)(H,28,29)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid has a molecular weight of 568.29 g/mol, XLogP of 1.87, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(2-fluoro-4-iodobenzoyl)amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).