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

C12H12I3NO3 — CID 63404941

IUPAC(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C12H12I3NO3/c1-5(2)10(12(18)19)16-11(17)7-3-6(13)4-8(14)9(7)15/h3-5,10H,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYQOAWYHNRVXZLZ-JTQLQIEISA-N
MW598.94 g/mol
LogP3.34
Rot. Bonds4

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

(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid (PubChem CID 63404941) has the molecular formula C12H12I3NO3 and a molecular weight of 598.94 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
PubChem CID63404941
Molecular FormulaC12H12I3NO3
Molecular Weight598.94 g/mol
Exact Mass598.80
IUPAC Name(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O
InChIInChI=1S/C12H12I3NO3/c1-5(2)10(12(18)19)16-11(17)7-3-6(13)4-8(14)9(7)15/h3-5,10H,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYQOAWYHNRVXZLZ-JTQLQIEISA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.94
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471
(2S)-3-hydroxy-2-[(2,3,5-triiodobenzoyl)amino]propanoic acid
CID 63404701
2-[(2-iodo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119348357
(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 119369297
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811
2,3,5-triiodobenzohydrazide
CID 15515243
N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3,5-triiodobenzamide
CID 106153883
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid (CID 63404941) is (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid is CC(C)[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
The InChIKey is YQOAWYHNRVXZLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12I3NO3/c1-5(2)10(12(18)19)16-11(17)7-3-6(13)4-8(14)9(7)15/h3-5,10H,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid has a molecular weight of 598.94 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,3,5-triiodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 63404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).