(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid

C19H28ClNO3Si — CID 58433537

IUPAC(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
SMILES[C-]#[N+]c1ccc(C[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O)c(C)c1Cl
InChIInChI=1S/C19H28ClNO3Si/c1-13-14(8-9-16(21-5)17(13)20)12-15(18(22)23)10-11-24-25(6,7)19(2,3)4/h8-9,15H,10-12H2,1-4,6-7H3,(H,22,23)/t15-/m0/s1
InChIKeySOSUVWPYGFOTKY-HNNXBMFYSA-N
MW381.98 g/mol
LogP5.85
Rot. Bonds7

About (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid

(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid (PubChem CID 58433537) has the molecular formula C19H28ClNO3Si and a molecular weight of 381.98 g/mol. Its IUPAC name is (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
PubChem CID58433537
Molecular FormulaC19H28ClNO3Si
Molecular Weight381.98 g/mol
Exact Mass381.15
IUPAC Name(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
SMILES[C-]#[N+]c1ccc(C[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O)c(C)c1Cl
InChIInChI=1S/C19H28ClNO3Si/c1-13-14(8-9-16(21-5)17(13)20)12-15(18(22)23)10-11-24-25(6,7)19(2,3)4/h8-9,15H,10-12H2,1-4,6-7H3,(H,22,23)/t15-/m0/s1
InChIKeySOSUVWPYGFOTKY-HNNXBMFYSA-N
XLogP5.85
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.98
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic 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-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,4-trifluorobutanoic acid
CID 140678729
tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
CID 58433589
tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
CID 123240104
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
4-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-methoxyphenyl)butanoic acid
CID 69403957
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
(2S,4S)-2-amino-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pentanedioic acid
CID 89136384
4-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yloxymethyl]benzoic acid
CID 68630096
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
(2R)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 10503965
2-amino-5-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 175131179

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid?
The IUPAC name of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid (CID 58433537) is (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid?
The canonical SMILES for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid is [C-]#[N+]c1ccc(C[C@H](CCO[Si](C)(C)C(C)(C)C)C(=O)O)c(C)c1Cl.
What is the InChIKey of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid?
The InChIKey is SOSUVWPYGFOTKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28ClNO3Si/c1-13-14(8-9-16(21-5)17(13)20)12-15(18(22)23)10-11-24-25(6,7)19(2,3)4/h8-9,15H,10-12H2,1-4,6-7H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid?
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid has a molecular weight of 381.98 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 58433537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).