ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate

C16H20BrIN2O4 — CID 10529726

IUPACethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)c1cc(I)ccc1N(C)C(=O)CBr
InChIInChI=1S/C16H20BrIN2O4/c1-4-24-15(22)7-10(2)19-16(23)12-8-11(18)5-6-13(12)20(3)14(21)9-17/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,23)/t10-/m0/s1
InChIKeyFKGJSFJYWOELFN-JTQLQIEISA-N
MW511.15 g/mol
LogP2.72
Rot. Bonds7

About ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate

ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate (PubChem CID 10529726) has the molecular formula C16H20BrIN2O4 and a molecular weight of 511.15 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate
PubChem CID10529726
Molecular FormulaC16H20BrIN2O4
Molecular Weight511.15 g/mol
Exact Mass509.97
IUPAC Nameethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)c1cc(I)ccc1N(C)C(=O)CBr
InChIInChI=1S/C16H20BrIN2O4/c1-4-24-15(22)7-10(2)19-16(23)12-8-11(18)5-6-13(12)20(3)14(21)9-17/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,23)/t10-/m0/s1
InChIKeyFKGJSFJYWOELFN-JTQLQIEISA-N
XLogP2.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
CID 113362958
ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate
CID 22905331
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
CID 107731245
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
CID 122136457
2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
2-hydroxy-5-iodo-N-(6-methylheptan-2-yl)benzamide
CID 103600384
N-(4-ethylsulfanylbutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 103713644
ethyl 3-[(3-amino-5-iodo-2-propan-2-ylbenzoyl)amino]-3-phenylpropanoate
CID 22905305
methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 113347091
methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
CID 22917003
ethyl 3-oxo-3-(N,2,4-trimethylanilino)propanoate
CID 115138496

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate?
The IUPAC name of ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate (CID 10529726) is ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate is CCOC(=O)C[C@H](C)NC(=O)c1cc(I)ccc1N(C)C(=O)CBr.
What is the InChIKey of ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate?
The InChIKey is FKGJSFJYWOELFN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20BrIN2O4/c1-4-24-15(22)7-10(2)19-16(23)12-8-11(18)5-6-13(12)20(3)14(21)9-17/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,23)/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate?
ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate has a molecular weight of 511.15 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate is sourced from PubChem (CID 10529726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).