[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H22ClIN2O4 — CID 16564490

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C21H22ClIN2O4/c1-12(2)19(25-20(27)15-6-4-5-7-16(15)22)21(28)29-11-18(26)24-17-9-8-14(23)10-13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyPEQJAQRVFLVFCP-IBGZPJMESA-N
MW528.77 g/mol
LogP4.19
Rot. Bonds7

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 16564490) has the molecular formula C21H22ClIN2O4 and a molecular weight of 528.77 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID16564490
Molecular FormulaC21H22ClIN2O4
Molecular Weight528.77 g/mol
Exact Mass528.03
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C21H22ClIN2O4/c1-12(2)19(25-20(27)15-6-4-5-7-16(15)22)21(28)29-11-18(26)24-17-9-8-14(23)10-13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyPEQJAQRVFLVFCP-IBGZPJMESA-N
XLogP4.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2378628
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564530
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936058
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55925666
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 16564490) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is Cc1cc(I)ccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is PEQJAQRVFLVFCP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClIN2O4/c1-12(2)19(25-20(27)15-6-4-5-7-16(15)22)21(28)29-11-18(26)24-17-9-8-14(23)10-13(17)3/h4-10,12,19H,11H2,1-3H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 528.77 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).