2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid

C13H17IN2O3 — CID 103929880

IUPAC2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)10(15)11(17)16-9-5-4-7(14)6-8(9)12(18)19/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYUBKENLYPVBQJA-JTQLQIEISA-N
MW376.19 g/mol
LogP2.30
Rot. Bonds3

About 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid

2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid (PubChem CID 103929880) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
PubChem CID103929880
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IN2O3/c1-13(2,3)10(15)11(17)16-9-5-4-7(14)6-8(9)12(18)19/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYUBKENLYPVBQJA-JTQLQIEISA-N
XLogP2.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-bromo-4-iodophenyl)-3,3-dimethylbutanamide
CID 114259905
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2-[2-(aminomethyl)butanoylamino]-5-iodobenzoic acid
CID 65228642
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-5-iodobenzoic acid
CID 63111693
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzamide
CID 61148588
2-amino-N-(2,4-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892717

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid?
The IUPAC name of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid (CID 103929880) is 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid is CC(C)(C)[C@@H](N)C(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid?
The InChIKey is YUBKENLYPVBQJA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-13(2,3)10(15)11(17)16-9-5-4-7(14)6-8(9)12(18)19/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid?
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid has a molecular weight of 376.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-iodobenzoic acid is sourced from PubChem (CID 103929880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).