(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid

C33H43NO5Si — CID 70941521

IUPAC(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C33H43NO5Si/c1-32(2,3)40(4,5)39-23-15-16-25(30(35)36)24-29(31(37)38)34-33(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-14,17-22,25,29,34H,15-16,23-24H2,1-5H3,(H,35,36)(H,37,38)/t25-,29-/m0/s1
InChIKeySFDFBPOBKWJOJO-SVEHJYQDSA-N
MW561.80 g/mol
LogP6.91
Rot. Bonds14

About (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid

(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid (PubChem CID 70941521) has the molecular formula C33H43NO5Si and a molecular weight of 561.80 g/mol. Its IUPAC name is (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
PubChem CID70941521
Molecular FormulaC33H43NO5Si
Molecular Weight561.80 g/mol
Exact Mass561.29
IUPAC Name(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C33H43NO5Si/c1-32(2,3)40(4,5)39-23-15-16-25(30(35)36)24-29(31(37)38)34-33(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-14,17-22,25,29,34H,15-16,23-24H2,1-5H3,(H,35,36)(H,37,38)/t25-,29-/m0/s1
InChIKeySFDFBPOBKWJOJO-SVEHJYQDSA-N
XLogP6.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic 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

(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
CID 89120259
(2S,4S)-2-amino-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pentanedioic acid
CID 89136384
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
CID 10651671
8-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)octanoic acid
CID 142782912
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
2-(tritylamino)pentanoic acid
CID 70010724
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid?
The IUPAC name of (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid (CID 70941521) is (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid.
What is the SMILES notation for (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid?
The canonical SMILES for (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid is CC(C)(C)[Si](C)(C)OCCC[C@@H](C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid?
The InChIKey is SFDFBPOBKWJOJO-SVEHJYQDSA-N. The full InChI is InChI=1S/C33H43NO5Si/c1-32(2,3)40(4,5)39-23-15-16-25(30(35)36)24-29(31(37)38)34-33(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-14,17-22,25,29,34H,15-16,23-24H2,1-5H3,(H,35,36)(H,37,38)/t25-,29-/m0/s1.
What are the key properties of (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid?
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid has a molecular weight of 561.80 g/mol, XLogP of 6.91, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid is sourced from PubChem (CID 70941521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).