(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid

C11H9I3N2O4 — CID 63714723

IUPAC(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C11H9I3N2O4/c12-4-1-5(9(14)6(13)2-4)10(18)16-7(11(19)20)3-8(15)17/h1-2,7H,3H2,(H2,15,17)(H,16,18)(H,19,20)/t7-/m0/s1
InChIKeyOGYHNJWLBXPLQY-ZETCQYMHSA-N
MW613.91 g/mol
LogP1.56
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid

(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid (PubChem CID 63714723) has the molecular formula C11H9I3N2O4 and a molecular weight of 613.91 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
PubChem CID63714723
Molecular FormulaC11H9I3N2O4
Molecular Weight613.91 g/mol
Exact Mass613.77
IUPAC Name(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C11H9I3N2O4/c12-4-1-5(9(14)6(13)2-4)10(18)16-7(11(19)20)3-8(15)17/h1-2,7H,3H2,(H2,15,17)(H,16,18)(H,19,20)/t7-/m0/s1
InChIKeyOGYHNJWLBXPLQY-ZETCQYMHSA-N
XLogP1.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.91
LogP ≤ 51.56
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)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
4-amino-2-[(4-fluoro-2-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114029156
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
2,3,5-triiodobenzohydrazide
CID 15515243
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 63404941
(2S)-4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 63715560
4-amino-2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 43357181
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid (CID 63714723) is (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid is NC(=O)C[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The InChIKey is OGYHNJWLBXPLQY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H9I3N2O4/c12-4-1-5(9(14)6(13)2-4)10(18)16-7(11(19)20)3-8(15)17/h1-2,7H,3H2,(H2,15,17)(H,16,18)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
(2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid has a molecular weight of 613.91 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 63714723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).