3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H15ClINO4 — CID 156692064

IUPAC3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Cl)cc(I)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15ClINO4/c18-13-6-12(7-14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22)
InChIKeySZXFHWCQUHTBDW-UHFFFAOYSA-N
MW459.67 g/mol
LogP3.87
Rot. Bonds6

About 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 156692064) has the molecular formula C17H15ClINO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID156692064
Molecular FormulaC17H15ClINO4
Molecular Weight459.67 g/mol
Exact Mass458.97
IUPAC Name3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(Cl)cc(I)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15ClINO4/c18-13-6-12(7-14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22)
InChIKeySZXFHWCQUHTBDW-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 156692064) is 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(Cl)cc(I)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SZXFHWCQUHTBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO4/c18-13-6-12(7-14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22).
What are the key properties of 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 459.67 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 156692064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).