(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C18H18INO4 — CID 58683370

IUPAC(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(CI)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18INO4/c19-11-17(21)20-16(18(22)23)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyZVIWEVNLTCRFPH-INIZCTEOSA-N
MW439.25 g/mol
LogP2.81
Rot. Bonds8

About (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 58683370) has the molecular formula C18H18INO4 and a molecular weight of 439.25 g/mol. Its IUPAC name is (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID58683370
Molecular FormulaC18H18INO4
Molecular Weight439.25 g/mol
Exact Mass439.03
IUPAC Name(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(CI)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18INO4/c19-11-17(21)20-16(18(22)23)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyZVIWEVNLTCRFPH-INIZCTEOSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-2-[[hydroxy-[[4-(phenoxymethyl)phenyl]methoxy]methyl]amino]-3-phenylpropanoic acid
CID 130267090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 58683370) is (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(CI)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ZVIWEVNLTCRFPH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18INO4/c19-11-17(21)20-16(18(22)23)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 439.25 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 58683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).