(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid

C19H26IN3O7 — CID 24951657

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1I)C(=O)O)C(=O)O
InChIInChI=1S/C19H26IN3O7/c20-13-6-2-1-5-12(13)11-21-10-4-3-7-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h1-2,5-6,14-15,21H,3-4,7-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
InChIKeyPVPXLBQGFOAGJC-GJZGRUSLSA-N
MW535.34 g/mol
LogP1.62
Rot. Bonds14

About (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 24951657) has the molecular formula C19H26IN3O7 and a molecular weight of 535.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID24951657
Molecular FormulaC19H26IN3O7
Molecular Weight535.34 g/mol
Exact Mass535.08
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1I)C(=O)O)C(=O)O
InChIInChI=1S/C19H26IN3O7/c20-13-6-2-1-5-12(13)11-21-10-4-3-7-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h1-2,5-6,14-15,21H,3-4,7-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
InChIKeyPVPXLBQGFOAGJC-GJZGRUSLSA-N
XLogP1.62
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.34
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid (CID 24951657) is (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1I)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is PVPXLBQGFOAGJC-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26IN3O7/c20-13-6-2-1-5-12(13)11-21-10-4-3-7-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h1-2,5-6,14-15,21H,3-4,7-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 535.34 g/mol, XLogP of 1.62, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(2-iodophenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24951657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).