(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

C23H33N5O4S — CID 135172250

IUPAC(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCNC(=O)c1nnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)s1
InChIInChI=1S/C23H33N5O4S/c1-14(2)13-28(17-7-9-32-10-8-17)19-6-5-16(15(3)11-20(29)30)12-18(19)25-23-27-26-22(33-23)21(31)24-4/h5-6,12,14-15,17H,7-11,13H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t15-/m1/s1
InChIKeySPBZAVJGNWRPHD-OAHLLOKOSA-N
MW475.62 g/mol
LogP3.86
Rot. Bonds10

About (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (PubChem CID 135172250) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
PubChem CID135172250
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
SMILESCNC(=O)c1nnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)s1
InChIInChI=1S/C23H33N5O4S/c1-14(2)13-28(17-7-9-32-10-8-17)19-6-5-16(15(3)11-20(29)30)12-18(19)25-23-27-26-22(33-23)21(31)24-4/h5-6,12,14-15,17H,7-11,13H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t15-/m1/s1
InChIKeySPBZAVJGNWRPHD-OAHLLOKOSA-N
XLogP3.86
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
ethyl 5-[2-[cyclohexyl(2-methylpropyl)amino]-5-pentan-2-ylanilino]-1,3,4-thiadiazole-2-carboxylate
CID 153475925
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
lithium;(4R)-4-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;bis((3R)-3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid);(4R)-4-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentan-2-one;deuterio(fluoro)methane;3,5-dichloro-1,2,4-thiadiazole;hydroxide
CID 160879884
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 135153217
3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 126722083
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid (CID 135172250) is (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is CNC(=O)c1nnc(Nc2cc([C@H](C)CC(=O)O)ccc2N(CC(C)C)C2CCOCC2)s1.
What is the InChIKey of (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
The InChIKey is SPBZAVJGNWRPHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-14(2)13-28(17-7-9-32-10-8-17)19-6-5-16(15(3)11-20(29)30)12-18(19)25-23-27-26-22(33-23)21(31)24-4/h5-6,12,14-15,17H,7-11,13H2,1-4H3,(H,24,31)(H,25,27)(H,29,30)/t15-/m1/s1.
What are the key properties of (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid?
(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid has a molecular weight of 475.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135172250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).