(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid

C18H17IN2O6 — CID 87925477

IUPAC(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(OCc1ccccc1)N(I)C(=O)c1ccccc1
InChIInChI=1S/C18H17IN2O6/c19-20(17(24)14-9-5-2-6-10-14)21(15(18(25)26)11-16(22)23)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,22,23)(H,25,26)/t15-/m0/s1
InChIKeyCQYBZQCQQVHTAR-HNNXBMFYSA-N
MW484.25 g/mol
LogP2.76
Rot. Bonds9

About (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid

(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid (PubChem CID 87925477) has the molecular formula C18H17IN2O6 and a molecular weight of 484.25 g/mol. Its IUPAC name is (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid
PubChem CID87925477
Molecular FormulaC18H17IN2O6
Molecular Weight484.25 g/mol
Exact Mass484.01
IUPAC Name(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(OCc1ccccc1)N(I)C(=O)c1ccccc1
InChIInChI=1S/C18H17IN2O6/c19-20(17(24)14-9-5-2-6-10-14)21(15(18(25)26)11-16(22)23)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,22,23)(H,25,26)/t15-/m0/s1
InChIKeyCQYBZQCQQVHTAR-HNNXBMFYSA-N
XLogP2.76
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
CID 90942875
N-phenylmethoxy-N-prop-2-enylbenzamide
CID 134847084
(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid
CID 90059112
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
2-(N-propanoylanilino)butanedioic acid
CID 174719289
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
N-chloro-N-(2-phenylethoxy)benzamide
CID 13352725
(2S)-2-[tert-butyl-[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 22868056
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid?
The IUPAC name of (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid (CID 87925477) is (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(OCc1ccccc1)N(I)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid?
The InChIKey is CQYBZQCQQVHTAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17IN2O6/c19-20(17(24)14-9-5-2-6-10-14)21(15(18(25)26)11-16(22)23)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,22,23)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid?
(2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid has a molecular weight of 484.25 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzoyl(iodo)amino]-phenylmethoxyamino]butanedioic acid is sourced from PubChem (CID 87925477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).