(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17ClINO4 — CID 168737477

IUPAC(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(Cl)cc(I)c1)C(=O)O
InChIInChI=1S/C14H17ClINO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyDMRKUJLIKPUFTE-NSHDSACASA-N
MW425.65 g/mol
LogP3.46
Rot. Bonds4

About (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 168737477) has the molecular formula C14H17ClINO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID168737477
Molecular FormulaC14H17ClINO4
Molecular Weight425.65 g/mol
Exact Mass424.99
IUPAC Name(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(Cl)cc(I)c1)C(=O)O
InChIInChI=1S/C14H17ClINO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKeyDMRKUJLIKPUFTE-NSHDSACASA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 53.46
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-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156692064
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
CID 10875795
CID 10875795
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
3-(2-hydroxy-5-iodo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880950
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 168737477) is (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1cc(Cl)cc(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DMRKUJLIKPUFTE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17ClINO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 425.65 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 168737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).