methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate

C34H36N2O4 — CID 91489899

IUPACmethyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate
SMILESCOC(=O)[C@H](CCCN(C)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36N2O4/c1-36(33(38)40-26-27-16-7-3-8-17-27)25-15-24-31(32(37)39-2)35-34(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,31,35H,15,24-26H2,1-2H3/t31-/m0/s1
InChIKeyYWIYTWHRWPJILX-HKBQPEDESA-N
MW536.67 g/mol
LogP6.16
Rot. Bonds12

About methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate

methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate (PubChem CID 91489899) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate
PubChem CID91489899
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Namemethyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate
SMILESCOC(=O)[C@H](CCCN(C)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H36N2O4/c1-36(33(38)40-26-27-16-7-3-8-17-27)25-15-24-31(32(37)39-2)35-34(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,31,35H,15,24-26H2,1-2H3/t31-/m0/s1
InChIKeyYWIYTWHRWPJILX-HKBQPEDESA-N
XLogP6.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate?
The IUPAC name of methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate (CID 91489899) is methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate is COC(=O)[C@H](CCCN(C)C(=O)OCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate?
The InChIKey is YWIYTWHRWPJILX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H36N2O4/c1-36(33(38)40-26-27-16-7-3-8-17-27)25-15-24-31(32(37)39-2)35-34(28-18-9-4-10-19-28,29-20-11-5-12-21-29)30-22-13-6-14-23-30/h3-14,16-23,31,35H,15,24-26H2,1-2H3/t31-/m0/s1.
What are the key properties of methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate?
methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate has a molecular weight of 536.67 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[methyl(phenylmethoxycarbonyl)amino]-2-(tritylamino)pentanoate is sourced from PubChem (CID 91489899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).