(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

C26H22INO7 — CID 126375042

IUPAC(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2I)c1
InChIInChI=1S/C26H22INO7/c1-15-7-5-9-17(13-15)25(32)34-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)35-26(33)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyQHNRMGAJZDOCLC-VXKWHMMOSA-N
MW587.37 g/mol
LogP4.38
Rot. Bonds8

About (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126375042) has the molecular formula C26H22INO7 and a molecular weight of 587.37 g/mol. Its IUPAC name is (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126375042
Molecular FormulaC26H22INO7
Molecular Weight587.37 g/mol
Exact Mass587.04
IUPAC Name(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2I)c1
InChIInChI=1S/C26H22INO7/c1-15-7-5-9-17(13-15)25(32)34-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)35-26(33)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyQHNRMGAJZDOCLC-VXKWHMMOSA-N
XLogP4.38
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-4-(2-iodoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385885
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380957
(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382531
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382528
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126375042) is (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2I)c1.
What is the InChIKey of (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is QHNRMGAJZDOCLC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H22INO7/c1-15-7-5-9-17(13-15)25(32)34-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)35-26(33)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 587.37 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126375042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).