2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide

C12H16IN3O2 — CID 175802703

IUPAC2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide
SMILESCC(C)(NC(=O)[C@@H](N)Cc1ccncc1)C(=O)I
InChIInChI=1S/C12H16IN3O2/c1-12(2,11(13)18)16-10(17)9(14)7-8-3-5-15-6-4-8/h3-6,9H,7,14H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyLXLQRHWRQWEMAX-VIFPVBQESA-N
MW361.18 g/mol
LogP0.81
Rot. Bonds5

About 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide

2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide (PubChem CID 175802703) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide
PubChem CID175802703
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Name2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide
SMILESCC(C)(NC(=O)[C@@H](N)Cc1ccncc1)C(=O)I
InChIInChI=1S/C12H16IN3O2/c1-12(2,11(13)18)16-10(17)9(14)7-8-3-5-15-6-4-8/h3-6,9H,7,14H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyLXLQRHWRQWEMAX-VIFPVBQESA-N
XLogP0.81
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 61148298
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
S-methyl (2S)-2-amino-3-pyridin-4-ylpropanethioate
CID 167273372
(2S)-2-amino-N,N-dimethyl-3-pyridin-4-ylpropanamide
CID 67430342
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
(2S)-2-amino-N-(1-methylcyclohexyl)-3-pyridin-4-ylpropanamide
CID 138006096
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
2-amino-N-(3-methylpentan-3-yl)-3-phenylpropanamide
CID 106328752
2-amino-5,5-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)hexanamide
CID 143591085
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
(2R)-2-amino-N-(3-ethylpentan-3-yl)-3-phenylpropanamide
CID 79004352
2-amino-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 116850478

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide?
The IUPAC name of 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide (CID 175802703) is 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide.
What is the SMILES notation for 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide?
The canonical SMILES for 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide is CC(C)(NC(=O)[C@@H](N)Cc1ccncc1)C(=O)I.
What is the InChIKey of 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide?
The InChIKey is LXLQRHWRQWEMAX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16IN3O2/c1-12(2,11(13)18)16-10(17)9(14)7-8-3-5-15-6-4-8/h3-6,9H,7,14H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide?
2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide has a molecular weight of 361.18 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-pyridin-4-ylpropanoyl]amino]-2-methylpropanoyl iodide is sourced from PubChem (CID 175802703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).