tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate

C36H44N2O4 — CID 100918827

IUPACtert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)CC(CCCc1ccccc1)C(=O)N[C@H](C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C36H44N2O4/c1-35(2,3)32(34(41)37-31-28-21-12-10-19-26(28)27-20-11-13-22-29(27)31)38-33(40)25(23-30(39)42-36(4,5)6)18-14-17-24-15-8-7-9-16-24/h7-13,15-16,19-22,25,31-32H,14,17-18,23H2,1-6H3,(H,37,41)(H,38,40)/t25?,32-/m1/s1
InChIKeyODUBBISSEQMYPI-YNKGCYCKSA-N
MW568.76 g/mol
LogP6.77
Rot. Bonds10

About tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate

tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate (PubChem CID 100918827) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
PubChem CID100918827
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Nametert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)CC(CCCc1ccccc1)C(=O)N[C@H](C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C36H44N2O4/c1-35(2,3)32(34(41)37-31-28-21-12-10-19-26(28)27-20-11-13-22-29(27)31)38-33(40)25(23-30(39)42-36(4,5)6)18-14-17-24-15-8-7-9-16-24/h7-13,15-16,19-22,25,31-32H,14,17-18,23H2,1-6H3,(H,37,41)(H,38,40)/t25?,32-/m1/s1
InChIKeyODUBBISSEQMYPI-YNKGCYCKSA-N
XLogP6.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
CID 11071873
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate?
The IUPAC name of tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate (CID 100918827) is tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate is CC(C)(C)OC(=O)CC(CCCc1ccccc1)C(=O)N[C@H](C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate?
The InChIKey is ODUBBISSEQMYPI-YNKGCYCKSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2,3)32(34(41)37-31-28-21-12-10-19-26(28)27-20-11-13-22-29(27)31)38-33(40)25(23-30(39)42-36(4,5)6)18-14-17-24-15-8-7-9-16-24/h7-13,15-16,19-22,25,31-32H,14,17-18,23H2,1-6H3,(H,37,41)(H,38,40)/t25?,32-/m1/s1.
What are the key properties of tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate?
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate has a molecular weight of 568.76 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate is sourced from PubChem (CID 100918827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).