S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate

C25H31NO4S — CID 158929679

IUPACS-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate
SMILESCC(=O)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H31NO4S/c1-16(30-25(3,4)5)23(15-31-17(2)27)26-24(28)29-14-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)/t16-,23-/m1/s1
InChIKeyURBCNBTWHPKWRK-WAIKUNEKSA-N
MW441.59 g/mol
LogP5.38
Rot. Bonds7

About S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate

S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate (PubChem CID 158929679) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate
PubChem CID158929679
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC NameS-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate
SMILESCC(=O)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C25H31NO4S/c1-16(30-25(3,4)5)23(15-31-17(2)27)26-24(28)29-14-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)/t16-,23-/m1/s1
InChIKeyURBCNBTWHPKWRK-WAIKUNEKSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-tert-butylsulfanyl-3-methylbutan-2-yl]carbamate
CID 165172999
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 135015195
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
9H-fluoren-9-ylmethyl N-[(2R,3R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 51341321
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 170899056
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 69328330
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059

Frequently Asked Questions

What is the IUPAC name of S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate?
The IUPAC name of S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate (CID 158929679) is S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate.
What is the SMILES notation for S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate?
The canonical SMILES for S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate is CC(=O)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C.
What is the InChIKey of S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate?
The InChIKey is URBCNBTWHPKWRK-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-16(30-25(3,4)5)23(15-31-17(2)27)26-24(28)29-14-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)/t16-,23-/m1/s1.
What are the key properties of S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate?
S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate has a molecular weight of 441.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butyl] ethanethioate is sourced from PubChem (CID 158929679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).