methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate

C12H14INO3 — CID 100647713

IUPACmethyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)c1ccccc1I
InChIInChI=1S/C12H14INO3/c1-8(12(16)17-3)14(2)11(15)9-6-4-5-7-10(9)13/h4-8H,1-3H3/t8-/m0/s1
InChIKeyNTUMDBJDIFYQLW-QMMMGPOBSA-N
MW347.15 g/mol
LogP1.92
Rot. Bonds3

About methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate

methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate (PubChem CID 100647713) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
PubChem CID100647713
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Namemethyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)c1ccccc1I
InChIInChI=1S/C12H14INO3/c1-8(12(16)17-3)14(2)11(15)9-6-4-5-7-10(9)13/h4-8H,1-3H3/t8-/m0/s1
InChIKeyNTUMDBJDIFYQLW-QMMMGPOBSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55593721
2-iodo-N-methyl-N-(1-phenylethyl)benzamide
CID 60655087
2-iodo-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692105
methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate
CID 101415003
2-iodo-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951561
methyl 2-chloro-3-[(2-iodobenzoyl)amino]propanoate
CID 103492717
2-iodo-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79493991
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
N-cyano-2-iodo-N-methylbenzamide
CID 130884636
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
CID 2275476
N-(3-aminopropyl)-2-iodo-N-methylbenzamide
CID 81483846
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
CID 2893252

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate (CID 100647713) is methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate is COC(=O)[C@H](C)N(C)C(=O)c1ccccc1I.
What is the InChIKey of methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate?
The InChIKey is NTUMDBJDIFYQLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14INO3/c1-8(12(16)17-3)14(2)11(15)9-6-4-5-7-10(9)13/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate?
methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate has a molecular weight of 347.15 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 100647713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).