(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H20INO5 — CID 10982710

IUPAC(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)12(18)9-5-7-10(16)8-6-9/h5-8,11-12,18H,1-4H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyCUGJSWNVHCWBDV-RYUDHWBXSA-N
MW421.23 g/mol
LogP2.64
Rot. Bonds4

About (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 10982710) has the molecular formula C15H20INO5 and a molecular weight of 421.23 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID10982710
Molecular FormulaC15H20INO5
Molecular Weight421.23 g/mol
Exact Mass421.04
IUPAC Name(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)12(18)9-5-7-10(16)8-6-9/h5-8,11-12,18H,1-4H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyCUGJSWNVHCWBDV-RYUDHWBXSA-N
XLogP2.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid 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

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822603
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11662872
(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11112614

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 10982710) is (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H](O)c1ccc(I)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is CUGJSWNVHCWBDV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)12(18)9-5-7-10(16)8-6-9/h5-8,11-12,18H,1-4H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 421.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 10982710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).