tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate

C29H35N3O3S — CID 66858791

IUPACtert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
SMILESCC(N)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O3S/c1-21(30)31-25(26(33)32-27(34)35-28(2,3)4)20-36-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,31H,20,30H2,1-4H3,(H,32,33,34)/t21?,25-/m0/s1
InChIKeyOCPLNWQCNVGQAL-QBGQUKIHSA-N
MW505.68 g/mol
LogP5.03
Rot. Bonds9

About tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate

tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate (PubChem CID 66858791) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
PubChem CID66858791
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Nametert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
SMILESCC(N)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H35N3O3S/c1-21(30)31-25(26(33)32-27(34)35-28(2,3)4)20-36-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,31H,20,30H2,1-4H3,(H,32,33,34)/t21?,25-/m0/s1
InChIKeyOCPLNWQCNVGQAL-QBGQUKIHSA-N
XLogP5.03
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoic acid
CID 175713921
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
(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
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]-4-phenylbutanoyl]amino]-3-sulfanylbutanoic acid
CID 18652271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate (CID 66858791) is tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate is CC(N)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate?
The InChIKey is OCPLNWQCNVGQAL-QBGQUKIHSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-21(30)31-25(26(33)32-27(34)35-28(2,3)4)20-36-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,21,25,31H,20,30H2,1-4H3,(H,32,33,34)/t21?,25-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate?
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate has a molecular weight of 505.68 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate is sourced from PubChem (CID 66858791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).