(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid

C10H8I3NO4 — CID 63404701

IUPAC(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8I3NO4/c11-4-1-5(8(13)6(12)2-4)9(16)14-7(3-15)10(17)18/h1-2,7,15H,3H2,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyYJQPVQOYQHKPJF-ZETCQYMHSA-N
MW586.89 g/mol
LogP1.68
Rot. Bonds4

About (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid

(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid (PubChem CID 63404701) has the molecular formula C10H8I3NO4 and a molecular weight of 586.89 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
PubChem CID63404701
Molecular FormulaC10H8I3NO4
Molecular Weight586.89 g/mol
Exact Mass586.76
IUPAC Name(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H8I3NO4/c11-4-1-5(8(13)6(12)2-4)9(16)14-7(3-15)10(17)18/h1-2,7,15H,3H2,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyYJQPVQOYQHKPJF-ZETCQYMHSA-N
XLogP1.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.89
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63714723
N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,5-triiodobenzamide
CID 107863447
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
CID 80747894
2,3,5-triiodobenzohydrazide
CID 15515243
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3,5-triiodobenzamide
CID 106153883
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
2,3,5-triiodo-N-propylbenzamide
CID 54149296
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 110463513

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid (CID 63404701) is (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid is O=C(N[C@@H](CO)C(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid?
The InChIKey is YJQPVQOYQHKPJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8I3NO4/c11-4-1-5(8(13)6(12)2-4)9(16)14-7(3-15)10(17)18/h1-2,7,15H,3H2,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid has a molecular weight of 586.89 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid is sourced from PubChem (CID 63404701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).