3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid

C23H36N2O4 — CID 75018124

IUPAC3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
SMILESCC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-22(2,3)19(21(29)25-23(4,5)6)24-20(28)17(15-18(26)27)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,19H,10,13-15H2,1-6H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeySLWFEUITEJIEHH-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.55
Rot. Bonds9

About 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid

3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid (PubChem CID 75018124) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid.

Molecular Properties

Compound Name3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
PubChem CID75018124
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
SMILESCC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-22(2,3)19(21(29)25-23(4,5)6)24-20(28)17(15-18(26)27)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,19H,10,13-15H2,1-6H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeySLWFEUITEJIEHH-UHFFFAOYSA-N
XLogP3.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 54119309
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
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
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918827
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
CID 18319239
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-N-hydroxy-6-phenylhexan-2-amine oxide
CID 163880506
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide
CID 18666371

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The IUPAC name of 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid (CID 75018124) is 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid.
What is the SMILES notation for 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The canonical SMILES for 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid is CC(C)(C)NC(=O)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
The InChIKey is SLWFEUITEJIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-22(2,3)19(21(29)25-23(4,5)6)24-20(28)17(15-18(26)27)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,19H,10,13-15H2,1-6H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid?
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid has a molecular weight of 404.55 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid is sourced from PubChem (CID 75018124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).