benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate

C19H19ClINO3 — CID 126591111

IUPACbenzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
SMILESC[C@@H](I)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClINO3/c1-13(21)18(23)22-17(11-14-7-9-16(20)10-8-14)19(24)25-12-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyOWACGMWEFKKWQV-CXAGYDPISA-N
MW471.72 g/mol
LogP3.93
Rot. Bonds7

About benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate

benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate (PubChem CID 126591111) has the molecular formula C19H19ClINO3 and a molecular weight of 471.72 g/mol. Its IUPAC name is benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
PubChem CID126591111
Molecular FormulaC19H19ClINO3
Molecular Weight471.72 g/mol
Exact Mass471.01
IUPAC Namebenzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
SMILESC[C@@H](I)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19ClINO3/c1-13(21)18(23)22-17(11-14-7-9-16(20)10-8-14)19(24)25-12-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyOWACGMWEFKKWQV-CXAGYDPISA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578858
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate (CID 126591111) is benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate is C[C@@H](I)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate?
The InChIKey is OWACGMWEFKKWQV-CXAGYDPISA-N. The full InChI is InChI=1S/C19H19ClINO3/c1-13(21)18(23)22-17(11-14-7-9-16(20)10-8-14)19(24)25-12-15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate?
benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate has a molecular weight of 471.72 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate is sourced from PubChem (CID 126591111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).