S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate

C28H29NO4S — CID 102048599

IUPACS-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
SMILESCC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Sc1ccccc1
InChIInChI=1S/C28H29NO4S/c1-28(2,3)33-18-25(26(30)34-19-11-5-4-6-12-19)29-27(31)32-17-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,29,31)/t25-/m0/s1
InChIKeyXNGBSQPRRLOCDM-VWLOTQADSA-N
MW475.61 g/mol
LogP6.03
Rot. Bonds7

About S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate

S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate (PubChem CID 102048599) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
PubChem CID102048599
Molecular FormulaC28H29NO4S
Molecular Weight475.61 g/mol
Exact Mass475.18
IUPAC NameS-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
SMILESCC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Sc1ccccc1
InChIInChI=1S/C28H29NO4S/c1-28(2,3)33-18-25(26(30)34-19-11-5-4-6-12-19)29-27(31)32-17-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,29,31)/t25-/m0/s1
InChIKeyXNGBSQPRRLOCDM-VWLOTQADSA-N
XLogP6.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-hydroxyethyl)amino]acetic acid
CID 165478135
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341432
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
CID 71482939
3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
CID 155903997
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 25260018
9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
CID 161097899

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate?
The IUPAC name of S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate (CID 102048599) is S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate.
What is the SMILES notation for S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate?
The canonical SMILES for S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate is CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate?
The InChIKey is XNGBSQPRRLOCDM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29NO4S/c1-28(2,3)33-18-25(26(30)34-19-11-5-4-6-12-19)29-27(31)32-17-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,17-18H2,1-3H3,(H,29,31)/t25-/m0/s1.
What are the key properties of S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate?
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate has a molecular weight of 475.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate is sourced from PubChem (CID 102048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).