2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid

C16H25IN2O9 — CID 171843584

IUPAC2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid
SMILESCC(I)(CC(=O)O)CC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H25IN2O9/c1-15(2,7-16(3,17)6-10(22)23)11(13(26)27)19-14(28)18-8(12(24)25)4-5-9(20)21/h8,11H,4-7H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,18,19,28)
InChIKeyIQRIBUAOFBZHFB-UHFFFAOYSA-N
MW516.29 g/mol
LogP1.14
Rot. Bonds12

About 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid

2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid (PubChem CID 171843584) has the molecular formula C16H25IN2O9 and a molecular weight of 516.29 g/mol. Its IUPAC name is 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid.

Molecular Properties

Compound Name2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid
PubChem CID171843584
Molecular FormulaC16H25IN2O9
Molecular Weight516.29 g/mol
Exact Mass516.06
IUPAC Name2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid
SMILESCC(I)(CC(=O)O)CC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H25IN2O9/c1-15(2,7-16(3,17)6-10(22)23)11(13(26)27)19-14(28)18-8(12(24)25)4-5-9(20)21/h8,11H,4-7H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,18,19,28)
InChIKeyIQRIBUAOFBZHFB-UHFFFAOYSA-N
XLogP1.14
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.29
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]pentanedioic acid
CID 104862179
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid?
The IUPAC name of 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid (CID 171843584) is 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid.
What is the SMILES notation for 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid?
The canonical SMILES for 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid is CC(I)(CC(=O)O)CC(C)(C)C(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid?
The InChIKey is IQRIBUAOFBZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2O9/c1-15(2,7-16(3,17)6-10(22)23)11(13(26)27)19-14(28)18-8(12(24)25)4-5-9(20)21/h8,11H,4-7H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,18,19,28).
What are the key properties of 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid?
2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid has a molecular weight of 516.29 g/mol, XLogP of 1.14, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dicarboxypropylcarbamoylamino)-5-iodo-3,3,5-trimethylheptanedioic acid is sourced from PubChem (CID 171843584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).