[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate

C28H27NO5 — CID 70911230

IUPAC[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-17-9-8-10-18(2)26(17)27(31)33-16-25(30)19(3)29-28(32)34-15-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-14,19,24H,15-16H2,1-3H3,(H,29,32)/t19-/m0/s1
InChIKeyDASWUJRAHGPXOJ-IBGZPJMESA-N
MW457.53 g/mol
LogP4.96
Rot. Bonds7

About [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate

[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate (PubChem CID 70911230) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate
PubChem CID70911230
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-17-9-8-10-18(2)26(17)27(31)33-16-25(30)19(3)29-28(32)34-15-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-14,19,24H,15-16H2,1-3H3,(H,29,32)/t19-/m0/s1
InChIKeyDASWUJRAHGPXOJ-IBGZPJMESA-N
XLogP4.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
9H-fluoren-9-ylmethyl N-[3-oxo-5-(prop-1-en-2-ylamino)pentan-2-yl]carbamate
CID 157366571
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
CID 101120722
CID 101120722

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate?
The IUPAC name of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate (CID 70911230) is [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate?
The canonical SMILES for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate?
The InChIKey is DASWUJRAHGPXOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27NO5/c1-17-9-8-10-18(2)26(17)27(31)33-16-25(30)19(3)29-28(32)34-15-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h4-14,19,24H,15-16H2,1-3H3,(H,29,32)/t19-/m0/s1.
What are the key properties of [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate?
[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate has a molecular weight of 457.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 70911230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).