3-(iodoamino)-4-naphthalen-1-ylbutanoic acid

C14H14INO2 — CID 166792226

IUPAC3-(iodoamino)-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccc2ccccc12)NI
InChIInChI=1S/C14H14INO2/c15-16-12(9-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9H2,(H,17,18)
InChIKeyHXIHGWUQNVTARX-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.17
Rot. Bonds5

About 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid

3-(iodoamino)-4-naphthalen-1-ylbutanoic acid (PubChem CID 166792226) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(iodoamino)-4-naphthalen-1-ylbutanoic acid
PubChem CID166792226
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Name3-(iodoamino)-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccc2ccccc12)NI
InChIInChI=1S/C14H14INO2/c15-16-12(9-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9H2,(H,17,18)
InChIKeyHXIHGWUQNVTARX-UHFFFAOYSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
4-(1-benzothiophen-3-yl)-3-(iodoamino)butanoic acid
CID 166792223
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
2-N,6-N-bis[(2S)-1-hydroxy-3-naphthalen-1-ylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 71614579
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218

Frequently Asked Questions

What is the IUPAC name of 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid?
The IUPAC name of 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid (CID 166792226) is 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid is O=C(O)CC(Cc1cccc2ccccc12)NI.
What is the InChIKey of 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid?
The InChIKey is HXIHGWUQNVTARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO2/c15-16-12(9-14(17)18)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12,16H,8-9H2,(H,17,18).
What are the key properties of 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid?
3-(iodoamino)-4-naphthalen-1-ylbutanoic acid has a molecular weight of 355.18 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodoamino)-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 166792226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).