(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid

C11H19IN2O6 — CID 175804889

IUPAC(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCC[C@H](NI)C(=O)O)C(=O)O
InChIInChI=1S/C11H19IN2O6/c12-14-8(11(19)20)3-1-2-6-13-7(10(17)18)4-5-9(15)16/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyDAOGPBIIBLTQJC-YUMQZZPRSA-N
MW402.19 g/mol
LogP0.46
Rot. Bonds12

About (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid

(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid (PubChem CID 175804889) has the molecular formula C11H19IN2O6 and a molecular weight of 402.19 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
PubChem CID175804889
Molecular FormulaC11H19IN2O6
Molecular Weight402.19 g/mol
Exact Mass402.03
IUPAC Name(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCC[C@H](NI)C(=O)O)C(=O)O
InChIInChI=1S/C11H19IN2O6/c12-14-8(11(19)20)3-1-2-6-13-7(10(17)18)4-5-9(15)16/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyDAOGPBIIBLTQJC-YUMQZZPRSA-N
XLogP0.46
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
CID 138731438
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
2-(6-aminohexylamino)decanedioic acid
CID 140815288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid (CID 175804889) is (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid is O=C(O)CC[C@H](NCCCC[C@H](NI)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid?
The InChIKey is DAOGPBIIBLTQJC-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19IN2O6/c12-14-8(11(19)20)3-1-2-6-13-7(10(17)18)4-5-9(15)16/h7-8,13-14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid?
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid has a molecular weight of 402.19 g/mol, XLogP of 0.46, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid is sourced from PubChem (CID 175804889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).