benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate

C34H35N3O4 — CID 90084977

IUPACbenzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35N3O4/c1-25(33(40)41-24-26-14-6-2-7-15-26)36-32(39)30(35)22-23-31(38)37-34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30H,22-24,35H2,1H3,(H,36,39)(H,37,38)/t25-,30-/m0/s1
InChIKeyQFSPRLRGXRQWAT-QCDSWUKFSA-N
MW549.67 g/mol
LogP4.45
Rot. Bonds12

About benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate (PubChem CID 90084977) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate
PubChem CID90084977
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H35N3O4/c1-25(33(40)41-24-26-14-6-2-7-15-26)36-32(39)30(35)22-23-31(38)37-34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30H,22-24,35H2,1H3,(H,36,39)(H,37,38)/t25-,30-/m0/s1
InChIKeyQFSPRLRGXRQWAT-QCDSWUKFSA-N
XLogP4.45
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
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 benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate (CID 90084977) is benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](N)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?
The InChIKey is QFSPRLRGXRQWAT-QCDSWUKFSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-25(33(40)41-24-26-14-6-2-7-15-26)36-32(39)30(35)22-23-31(38)37-34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,30H,22-24,35H2,1H3,(H,36,39)(H,37,38)/t25-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate has a molecular weight of 549.67 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-5-oxo-5-(tritylamino)pentanoyl]amino]propanoate is sourced from PubChem (CID 90084977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).