2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

C29H41N3O5Si — CID 162411684

IUPAC2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1)C(=O)NCC(=O)O
InChIInChI=1S/C29H41N3O5Si/c1-28(2,3)25(27(36)31-19-24(33)34)32-26(35)23-17-20(18-30-23)37-38(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23,25,30H,17-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,34)/t20-,23+,25-/m1/s1
InChIKeyWLWAKPYNVSJDBJ-JHMXWDHMSA-N
MW539.75 g/mol
LogP2.03
Rot. Bonds9

About 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 162411684) has the molecular formula C29H41N3O5Si and a molecular weight of 539.75 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID162411684
Molecular FormulaC29H41N3O5Si
Molecular Weight539.75 g/mol
Exact Mass539.28
IUPAC Name2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1)C(=O)NCC(=O)O
InChIInChI=1S/C29H41N3O5Si/c1-28(2,3)25(27(36)31-19-24(33)34)32-26(35)23-17-20(18-30-23)37-38(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23,25,30H,17-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,34)/t20-,23+,25-/m1/s1
InChIKeyWLWAKPYNVSJDBJ-JHMXWDHMSA-N
XLogP2.03
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (CID 162411684) is 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is CC(C)(C)[C@H](NC(=O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is WLWAKPYNVSJDBJ-JHMXWDHMSA-N. The full InChI is InChI=1S/C29H41N3O5Si/c1-28(2,3)25(27(36)31-19-24(33)34)32-26(35)23-17-20(18-30-23)37-38(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23,25,30H,17-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,34)/t20-,23+,25-/m1/s1.
What are the key properties of 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 539.75 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 162411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).