(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid

C13H13IN2O3 — CID 91089934

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
SMILESO=C(CI)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13IN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWASUAIQTEYKZFA-NSHDSACASA-N
MW372.16 g/mol
LogP1.71
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid (PubChem CID 91089934) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
PubChem CID91089934
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
SMILESO=C(CI)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13IN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyWASUAIQTEYKZFA-NSHDSACASA-N
XLogP1.71
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
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2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid (CID 91089934) is (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid is O=C(CI)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid?
The InChIKey is WASUAIQTEYKZFA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13IN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid has a molecular weight of 372.16 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid is sourced from PubChem (CID 91089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).