tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate

C27H30N2O3S — CID 57173848

IUPACtert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-26(2,3)32-25(31)29-24(30)23(28)19-33-27(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,29,30,31)/t23-/m0/s1
InChIKeyAVMQOSVRRYPQIL-QHCPKHFHSA-N
MW462.62 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate

tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate (PubChem CID 57173848) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
PubChem CID57173848
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nametert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-26(2,3)32-25(31)29-24(30)23(28)19-33-27(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,29,30,31)/t23-/m0/s1
InChIKeyAVMQOSVRRYPQIL-QHCPKHFHSA-N
XLogP5.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate (CID 57173848) is tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate?
The InChIKey is AVMQOSVRRYPQIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-26(2,3)32-25(31)29-24(30)23(28)19-33-27(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,29,30,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate?
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate has a molecular weight of 462.62 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate is sourced from PubChem (CID 57173848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).