tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride

C27H31ClN2O3 — CID 138114608

IUPACtert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H30N2O3.ClH/c1-26(2,3)32-25(31)23(28)19-24(30)29-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,28H2,1-3H3,(H,29,30);1H
InChIKeyYSGXCQJAUZBHHC-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride

tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride (PubChem CID 138114608) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
PubChem CID138114608
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Nametert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C27H30N2O3.ClH/c1-26(2,3)32-25(31)23(28)19-24(30)29-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,28H2,1-3H3,(H,29,30);1H
InChIKeyYSGXCQJAUZBHHC-UHFFFAOYSA-N
XLogP4.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
CID 154618545
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 164909744
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
tert-butyl 2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 87443348
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 22873843
tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride?
The IUPAC name of tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride (CID 138114608) is tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride.
What is the SMILES notation for tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride?
The canonical SMILES for tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride is CC(C)(C)OC(=O)C(N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride?
The InChIKey is YSGXCQJAUZBHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3.ClH/c1-26(2,3)32-25(31)23(28)19-24(30)29-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18,23H,19,28H2,1-3H3,(H,29,30);1H.
What are the key properties of tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride?
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride is sourced from PubChem (CID 138114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).