(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid

C24H24N2O4S — CID 10812835

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-19(30-16-17-6-5-12-25-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyMIEQINSUANMKFC-QFIPXVFZSA-N
MW436.53 g/mol
LogP4.26
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid (PubChem CID 10812835) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
PubChem CID10812835
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-19(30-16-17-6-5-12-25-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyMIEQINSUANMKFC-QFIPXVFZSA-N
XLogP4.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
[4-(3-Pyridyloxymethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10389076
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
(S)-2-{[2''-Ethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10576114
(S)-2-{[4-Benzyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10602545
(S)-2-{[2''-Methyl-4-phenethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10745325
(S)-2-{[2''-Chloro-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10790576
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
lithium (2S)-2-[[2-(2-methylphenyl)-4-[(5-pyridin-3-ylfuran-2-yl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 44266976

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid (CID 10812835) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid?
The InChIKey is MIEQINSUANMKFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-31-13-11-22(24(28)29)26-23(27)20-10-9-19(30-16-17-6-5-12-25-15-17)14-21(20)18-7-3-2-4-8-18/h2-10,12,14-15,22H,11,13,16H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 10812835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).