7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate

C33H39NO5S — CID 158821781

IUPAC7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H39NO5S/c1-5-38-31(37)24(21-29(35)28(34)22-30(36)39-32(2,3)4)23-40-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,24,28H,5,21-23,34H2,1-4H3/t24-,28-/m0/s1
InChIKeyKFUBBFFJQIBAAI-CUBQBAPOSA-N
MW561.74 g/mol
LogP5.91
Rot. Bonds13

About 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate

7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate (PubChem CID 158821781) has the molecular formula C33H39NO5S and a molecular weight of 561.74 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
PubChem CID158821781
Molecular FormulaC33H39NO5S
Molecular Weight561.74 g/mol
Exact Mass561.25
IUPAC Name7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
SMILESCCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H39NO5S/c1-5-38-31(37)24(21-29(35)28(34)22-30(36)39-32(2,3)4)23-40-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,24,28H,5,21-23,34H2,1-4H3/t24-,28-/m0/s1
InChIKeyKFUBBFFJQIBAAI-CUBQBAPOSA-N
XLogP5.91
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate with MolForge

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Related Compounds

7-O-tert-butyl 1-O-ethyl (2R,5S)-5-[[(2S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821783
4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
CID 167626826
tert-butyl (3S,6S,10S)-10-amino-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
CID 160820565
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
tert-butyl (3S)-3-amino-4-anilino-4-oxobutanoate
CID 54337711

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate (CID 158821781) is 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate is CCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](N)CC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
The InChIKey is KFUBBFFJQIBAAI-CUBQBAPOSA-N. The full InChI is InChI=1S/C33H39NO5S/c1-5-38-31(37)24(21-29(35)28(34)22-30(36)39-32(2,3)4)23-40-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,24,28H,5,21-23,34H2,1-4H3/t24-,28-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate?
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate has a molecular weight of 561.74 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate is sourced from PubChem (CID 158821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).