(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid

C13H17IN2O4 — CID 142416081

IUPAC(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC[C@@](C)(NC(=O)c1cc(I)c(N)cc1OC)C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyQDQHNEMWJWMWFV-CYBMUJFWSA-N
MW392.19 g/mol
LogP1.87
Rot. Bonds5

About (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid

(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 142416081) has the molecular formula C13H17IN2O4 and a molecular weight of 392.19 g/mol. Its IUPAC name is (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID142416081
Molecular FormulaC13H17IN2O4
Molecular Weight392.19 g/mol
Exact Mass392.02
IUPAC Name(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC[C@@](C)(NC(=O)c1cc(I)c(N)cc1OC)C(=O)O
InChIInChI=1S/C13H17IN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyQDQHNEMWJWMWFV-CYBMUJFWSA-N
XLogP1.87
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
(2S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416082
(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416074
(2R)-2-[(4-amino-2-ethoxy-5-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 142416090
2-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 120518486
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
2-[(2,4-dimethoxybenzoyl)amino]-2-methylpentanoic acid
CID 43618581
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
5-amino-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 61091450
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid (CID 142416081) is (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid is CC[C@@](C)(NC(=O)c1cc(I)c(N)cc1OC)C(=O)O.
What is the InChIKey of (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is QDQHNEMWJWMWFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17IN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 392.19 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 142416081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).