(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one

C17H21INO- — CID 163397797

IUPAC(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one
SMILESC[I-]N[C@@H](Cc1ccc2ccccc2c1)C(=O)C(C)C
InChIInChI=1S/C17H21INO/c1-12(2)17(20)16(19-18-3)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,12,16,19H,11H2,1-3H3/q-1/t16-/m0/s1
InChIKeyRSFXPSIUXPSANG-INIZCTEOSA-N
MW382.27 g/mol
LogP0.20
Rot. Bonds6

About (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one

(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one (PubChem CID 163397797) has the molecular formula C17H21INO- and a molecular weight of 382.27 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one
PubChem CID163397797
Molecular FormulaC17H21INO-
Molecular Weight382.27 g/mol
Exact Mass382.07
IUPAC Name(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one
SMILESC[I-]N[C@@H](Cc1ccc2ccccc2c1)C(=O)C(C)C
InChIInChI=1S/C17H21INO/c1-12(2)17(20)16(19-18-3)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,12,16,19H,11H2,1-3H3/q-1/t16-/m0/s1
InChIKeyRSFXPSIUXPSANG-INIZCTEOSA-N
XLogP0.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2S)-4-methyl-2-[methyl(propan-2-yl)amino]-1-naphthalen-2-ylpentan-3-one
CID 153494762
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
propan-2-yl 3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 156677951
3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
CID 166677264
N-but-3-yn-2-yl-2-naphthalen-2-ylacetamide
CID 114389774
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-N-[(1R)-1-amino-2-oxopropyl]-2-methyl-3-naphthalen-2-ylpropanamide
CID 71163130
2-methyl-3-naphthalen-2-ylpropane-1,1-diol
CID 20647932
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one?
The IUPAC name of (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one (CID 163397797) is (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one.
What is the SMILES notation for (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one?
The canonical SMILES for (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one is C[I-]N[C@@H](Cc1ccc2ccccc2c1)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one?
The InChIKey is RSFXPSIUXPSANG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21INO/c1-12(2)17(20)16(19-18-3)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,12,16,19H,11H2,1-3H3/q-1/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one?
(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one has a molecular weight of 382.27 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one is sourced from PubChem (CID 163397797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).