9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C28H37N3O7S — CID 121446594

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)CCCS(=O)(=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)OC(C)(C)C
InChIInChI=1S/C28H37N3O7S/c1-18(38-28(2,3)4)25(26(33)31-39(35,36)16-10-15-24(32)29-5)30-27(34)37-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,18,23,25H,10,15-17H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,25-/m0/s1
InChIKeyWAMYUFRGKRSEJX-BVZFJXPGSA-N
MW559.69 g/mol
LogP3.07
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 121446594) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
PubChem CID121446594
Molecular FormulaC28H37N3O7S
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)CCCS(=O)(=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)OC(C)(C)C
InChIInChI=1S/C28H37N3O7S/c1-18(38-28(2,3)4)25(26(33)31-39(35,36)16-10-15-24(32)29-5)30-27(34)37-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,18,23,25H,10,15-17H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,25-/m0/s1
InChIKeyWAMYUFRGKRSEJX-BVZFJXPGSA-N
XLogP3.07
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938
(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-[(3R,4S)-4-(1-deuterio-2-methylpropan-2-yl)oxy-1-diazo-2-oxopentan-3-yl]carbamate
CID 90858422
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 102153921
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 171467297
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 121446594) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is CNC(=O)CCCS(=O)(=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)OC(C)(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is WAMYUFRGKRSEJX-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-18(38-28(2,3)4)25(26(33)31-39(35,36)16-10-15-24(32)29-5)30-27(34)37-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23/h6-9,11-14,18,23,25H,10,15-17H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 559.69 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 121446594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).