(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H20INO4 — CID 172894211

IUPAC(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(13(18)19)9-6-10-4-7-11(16)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyQLNMNWDBVMNEBG-LBPRGKRZSA-N
MW405.23 g/mol
LogP3.20
Rot. Bonds5

About (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 172894211) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID172894211
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Name(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(13(18)19)9-6-10-4-7-11(16)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyQLNMNWDBVMNEBG-LBPRGKRZSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.20
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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
CID 135742479
2-(4-fluorophenyl)acetamide;(2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67564246

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 172894211) is (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is QLNMNWDBVMNEBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(13(18)19)9-6-10-4-7-11(16)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 405.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 172894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).