9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

C28H29N3O8S — CID 71713845

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O8S/c1-28(2,3)39-17-25(26(32)30-40(36,37)19-14-12-18(13-15-19)31(34)35)29-27(33)38-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyQCTYCVRJPYKOSB-VWLOTQADSA-N
MW567.62 g/mol
LogP4.12
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 71713845) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID71713845
Molecular FormulaC28H29N3O8S
Molecular Weight567.62 g/mol
Exact Mass567.17
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O8S/c1-28(2,3)39-17-25(26(32)30-40(36,37)19-14-12-18(13-15-19)31(34)35)29-27(33)38-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1
InChIKeyQCTYCVRJPYKOSB-VWLOTQADSA-N
XLogP4.12
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 101169462
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate
CID 142698035
methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate
CID 57381797

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 71713845) is 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QCTYCVRJPYKOSB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-28(2,3)39-17-25(26(32)30-40(36,37)19-14-12-18(13-15-19)31(34)35)29-27(33)38-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,33)(H,30,32)/t25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 567.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).