3-amino-2-(3-iodo-2-methylanilino)propanoic acid

C10H13IN2O2 — CID 130498145

IUPAC3-amino-2-(3-iodo-2-methylanilino)propanoic acid
SMILESCc1c(I)cccc1NC(CN)C(=O)O
InChIInChI=1S/C10H13IN2O2/c1-6-7(11)3-2-4-8(6)13-9(5-12)10(14)15/h2-4,9,13H,5,12H2,1H3,(H,14,15)
InChIKeyPCRVPSPTYHOYGO-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-2-(3-iodo-2-methylanilino)propanoic acid

3-amino-2-(3-iodo-2-methylanilino)propanoic acid (PubChem CID 130498145) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-amino-2-(3-iodo-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-iodo-2-methylanilino)propanoic acid
PubChem CID130498145
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name3-amino-2-(3-iodo-2-methylanilino)propanoic acid
SMILESCc1c(I)cccc1NC(CN)C(=O)O
InChIInChI=1S/C10H13IN2O2/c1-6-7(11)3-2-4-8(6)13-9(5-12)10(14)15/h2-4,9,13H,5,12H2,1H3,(H,14,15)
InChIKeyPCRVPSPTYHOYGO-UHFFFAOYSA-N
XLogP1.42
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.42
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

ethyl 2-(3-iodo-2-methylanilino)pentanoate
CID 114257341
2-(3-iodo-2-methylanilino)but-3-enoic acid
CID 127018831
3-amino-2-(2,5-dimethylanilino)propanoic acid
CID 130492136
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
(3-iodo-2-methylphenyl)hydrazine
CID 130164632
7-amino-N-(3-iodo-2-methylphenyl)heptanamide
CID 114257248
2-(3-bromo-2-methylanilino)hexanoic acid
CID 107636470
(2R)-2-amino-3-(3-iodo-2-methylphenyl)propanoic acid;hydrochloride
CID 162344777
3-amino-2-(2,4-difluoroanilino)propanoic acid
CID 130492138
1-(aminomethyl)-N-(3-iodo-2-methylphenyl)cyclopentane-1-carboxamide
CID 114257264
4-fluoro-N-(3-iodo-2-methylphenyl)benzamide
CID 113368778
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-iodo-2-methylanilino)propanoic acid?
The IUPAC name of 3-amino-2-(3-iodo-2-methylanilino)propanoic acid (CID 130498145) is 3-amino-2-(3-iodo-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-iodo-2-methylanilino)propanoic acid?
The canonical SMILES for 3-amino-2-(3-iodo-2-methylanilino)propanoic acid is Cc1c(I)cccc1NC(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(3-iodo-2-methylanilino)propanoic acid?
The InChIKey is PCRVPSPTYHOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-6-7(11)3-2-4-8(6)13-9(5-12)10(14)15/h2-4,9,13H,5,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(3-iodo-2-methylanilino)propanoic acid?
3-amino-2-(3-iodo-2-methylanilino)propanoic acid has a molecular weight of 320.13 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-iodo-2-methylanilino)propanoic acid is sourced from PubChem (CID 130498145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).