(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide

C9H17IN2O2 — CID 155401923

IUPAC(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide
SMILESCN[C@H](C(=O)N[C@@H](C)C(=O)I)C(C)C
InChIInChI=1S/C9H17IN2O2/c1-5(2)7(11-4)9(14)12-6(3)8(10)13/h5-7,11H,1-4H3,(H,12,14)/t6-,7-/m0/s1
InChIKeyMFQIIDIJQTXDRY-BQBZGAKWSA-N
MW312.15 g/mol
LogP0.70
Rot. Bonds5

About (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide

(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide (PubChem CID 155401923) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide
PubChem CID155401923
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide
SMILESCN[C@H](C(=O)N[C@@H](C)C(=O)I)C(C)C
InChIInChI=1S/C9H17IN2O2/c1-5(2)7(11-4)9(14)12-6(3)8(10)13/h5-7,11H,1-4H3,(H,12,14)/t6-,7-/m0/s1
InChIKeyMFQIIDIJQTXDRY-BQBZGAKWSA-N
XLogP0.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-methyl-2-(methylamino)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]butanamide
CID 145135261
3-methyl-2-(methylamino)-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 154976995
(2S)-2-(methylamino)propanoyl iodide
CID 118312739
(2S)-2-acetamidopropanoyl iodide
CID 126569176
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
methane;4-methyl-3-(methylamino)pentan-2-one
CID 158029280
(2S)-3-methyl-2-(methylamino)-N-(3-oxobut-1-en-2-yl)butanamide
CID 167281682
N-[2-(dimethylamino)-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;ethane
CID 162738491
(2S)-3-methyl-2-(methylamino)-N-(3-methyl-2-oxobutyl)butanamide
CID 169195729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide (CID 155401923) is (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide is CN[C@H](C(=O)N[C@@H](C)C(=O)I)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide?
The InChIKey is MFQIIDIJQTXDRY-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-5(2)7(11-4)9(14)12-6(3)8(10)13/h5-7,11H,1-4H3,(H,12,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide?
(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide has a molecular weight of 312.15 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl iodide is sourced from PubChem (CID 155401923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).