methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate

C13H15ClINO3 — CID 113251860

IUPACmethyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(C)C
InChIInChI=1S/C13H15ClINO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyACBJHZATWKGMEH-NSHDSACASA-N
MW395.62 g/mol
LogP2.87
Rot. Bonds4

About methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate (PubChem CID 113251860) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
PubChem CID113251860
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Namemethyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(C)C
InChIInChI=1S/C13H15ClINO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyACBJHZATWKGMEH-NSHDSACASA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
3-chloro-4-iodo-N-methoxybenzamide
CID 103734914
3-chloro-N-(1-ethoxy-3-methylbutan-2-yl)-4-iodobenzamide
CID 114113915
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
CID 106354755
3-chloro-N-[1-(4-chlorophenyl)ethyl]-4-iodobenzamide
CID 103221331
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate (CID 113251860) is methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(I)c(Cl)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ACBJHZATWKGMEH-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate has a molecular weight of 395.62 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 113251860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).