(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid

C13H18INO3Si — CID 69472359

IUPAC(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid
SMILESC[Si](C)(C)C[C@@H](NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H18INO3Si/c1-19(2,3)8-11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyCEYZKIIXPZFDAE-LLVKDONJSA-N
MW391.28 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid

(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid (PubChem CID 69472359) has the molecular formula C13H18INO3Si and a molecular weight of 391.28 g/mol. Its IUPAC name is (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid
PubChem CID69472359
Molecular FormulaC13H18INO3Si
Molecular Weight391.28 g/mol
Exact Mass391.01
IUPAC Name(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid
SMILESC[Si](C)(C)C[C@@H](NC(=O)c1cccc(I)c1)C(=O)O
InChIInChI=1S/C13H18INO3Si/c1-19(2,3)8-11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyCEYZKIIXPZFDAE-LLVKDONJSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
N-(1-chloropropan-2-yl)-3-iodobenzamide
CID 114299662
N-(1-aminopropan-2-yl)-3-iodobenzamide
CID 63733818
N-(4-chlorobutan-2-yl)-3-iodobenzamide
CID 83187759
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
2-cyclopropyl-2-[(3-iodobenzoyl)amino]acetic acid
CID 62696091
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid?
The IUPAC name of (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid (CID 69472359) is (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid is C[Si](C)(C)C[C@@H](NC(=O)c1cccc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid?
The InChIKey is CEYZKIIXPZFDAE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18INO3Si/c1-19(2,3)8-11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid?
(2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid has a molecular weight of 391.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-iodobenzoyl)amino]-3-trimethylsilylpropanoic acid is sourced from PubChem (CID 69472359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).