[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

C28H27NO6 — CID 11190666

IUPAC[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C28H27NO6/c1-17-12-20(35-28(32)33-3)13-18(2)25(17)14-19(15-30)29-27(31)34-16-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,15,19,26H,14,16H2,1-3H3,(H,29,31)/t19-/m0/s1
InChIKeyQCTVOTIWVAUXNO-IBGZPJMESA-N
MW473.53 g/mol
LogP5.10
Rot. Bonds7

About [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (PubChem CID 11190666) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
PubChem CID11190666
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C28H27NO6/c1-17-12-20(35-28(32)33-3)13-18(2)25(17)14-19(15-30)29-27(31)34-16-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,15,19,26H,14,16H2,1-3H3,(H,29,31)/t19-/m0/s1
InChIKeyQCTVOTIWVAUXNO-IBGZPJMESA-N
XLogP5.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
9H-fluoren-9-ylmethyl N-[(2R)-1-oxopent-4-yn-2-yl]carbamate
CID 89011784
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
9H-fluoren-9-ylmethyl N-[(2S)-1-cyano-3-oxopropan-2-yl]carbamate
CID 20639917
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 53230059
CID 101120722
CID 101120722
9H-fluoren-9-ylmethyl N-[(3S)-1-iodopent-1-en-3-yl]carbamate
CID 123810740
9H-fluoren-9-ylmethyl N-(3-hydroxy-1-oxobutan-2-yl)carbamate
CID 172641441
9H-fluoren-9-ylmethyl N-[(2S)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 53230057
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The IUPAC name of [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (CID 11190666) is [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.
What is the SMILES notation for [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The canonical SMILES for [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is COC(=O)Oc1cc(C)c(C[C@@H](C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1.
What is the InChIKey of [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The InChIKey is QCTVOTIWVAUXNO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27NO6/c1-17-12-20(35-28(32)33-3)13-18(2)25(17)14-19(15-30)29-27(31)34-16-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,15,19,26H,14,16H2,1-3H3,(H,29,31)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate has a molecular weight of 473.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is sourced from PubChem (CID 11190666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).