(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid

C47H39NO3 — CID 15725604

IUPAC(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H39NO3/c49-45(50)44(48-46(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)35-36-31-33-43(34-32-36)51-47(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-34,44,48H,35H2,(H,49,50)/t44-/m0/s1
InChIKeyKZQKVIQOLUDXDG-SJARJILFSA-N
MW665.83 g/mol
LogP9.63
Rot. Bonds13

About (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid

(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid (PubChem CID 15725604) has the molecular formula C47H39NO3 and a molecular weight of 665.83 g/mol. Its IUPAC name is (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
PubChem CID15725604
Molecular FormulaC47H39NO3
Molecular Weight665.83 g/mol
Exact Mass665.29
IUPAC Name(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H39NO3/c49-45(50)44(48-46(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)35-36-31-33-43(34-32-36)51-47(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-34,44,48H,35H2,(H,49,50)/t44-/m0/s1
InChIKeyKZQKVIQOLUDXDG-SJARJILFSA-N
XLogP9.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333
2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
(2S)-2-[[diphenyl(phosphono)methyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70081809
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
[(2-methylphenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 155022195
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid (CID 15725604) is (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid?
The InChIKey is KZQKVIQOLUDXDG-SJARJILFSA-N. The full InChI is InChI=1S/C47H39NO3/c49-45(50)44(48-46(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)35-36-31-33-43(34-32-36)51-47(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-34,44,48H,35H2,(H,49,50)/t44-/m0/s1.
What are the key properties of (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid?
(2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid has a molecular weight of 665.83 g/mol, XLogP of 9.63, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tritylamino)-3-(4-trityloxyphenyl)propanoic acid is sourced from PubChem (CID 15725604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).