[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate

C32H55NO3S — CID 10143366

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(N)CS)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C32H55NO3S/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-32(8)19-17-27-26(7)29(35-31(34)28(33)20-37)24(5)25(6)30(27)36-32/h21-23,28,37H,9-20,33H2,1-8H3/t22-,23-,28?,32-/m1/s1
InChIKeyNUBDGXISDCZTNF-INLWXIBTSA-N
MW533.86 g/mol
LogP8.30
Rot. Bonds15

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate (PubChem CID 10143366) has the molecular formula C32H55NO3S and a molecular weight of 533.86 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
PubChem CID10143366
Molecular FormulaC32H55NO3S
Molecular Weight533.86 g/mol
Exact Mass533.39
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(N)CS)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C32H55NO3S/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-32(8)19-17-27-26(7)29(35-31(34)28(33)20-37)24(5)25(6)30(27)36-32/h21-23,28,37H,9-20,33H2,1-8H3/t22-,23-,28?,32-/m1/s1
InChIKeyNUBDGXISDCZTNF-INLWXIBTSA-N
XLogP8.30
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 122555771
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713388
ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
CID 155713428

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate (CID 10143366) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate is Cc1c(C)c2c(c(C)c1OC(=O)C(N)CS)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate?
The InChIKey is NUBDGXISDCZTNF-INLWXIBTSA-N. The full InChI is InChI=1S/C32H55NO3S/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-32(8)19-17-27-26(7)29(35-31(34)28(33)20-37)24(5)25(6)30(27)36-32/h21-23,28,37H,9-20,33H2,1-8H3/t22-,23-,28?,32-/m1/s1.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate has a molecular weight of 533.86 g/mol, XLogP of 8.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 10143366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).