(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide

C13H17IN2O3 — CID 172598061

IUPAC(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
SMILESCOC[C@H](NC(=O)CI)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17IN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyWVFRZJVFPUKPMW-NSHDSACASA-N
MW376.19 g/mol
LogP0.87
Rot. Bonds7

About (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide

(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide (PubChem CID 172598061) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
PubChem CID172598061
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
SMILESCOC[C@H](NC(=O)CI)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17IN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyWVFRZJVFPUKPMW-NSHDSACASA-N
XLogP0.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-[[2-(ethylamino)acetyl]amino]-3-methoxypropanamide
CID 10979254
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 56960724
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
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benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
N-benzyl-2-(chloromethyl)-3-methoxypropanamide
CID 143985847
2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240473
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide (CID 172598061) is (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide is COC[C@H](NC(=O)CI)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide?
The InChIKey is WVFRZJVFPUKPMW-NSHDSACASA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-19-9-11(16-12(17)7-14)13(18)15-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide?
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide has a molecular weight of 376.19 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide is sourced from PubChem (CID 172598061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).