(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide

C18H28N2O2S — CID 97233121

IUPAC(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccccc1NC(=O)C[C@@H](C)NC[C@@]1(O)CCSC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)15-6-4-5-7-16(15)20-17(21)10-14(3)19-11-18(22)8-9-23-12-18/h4-7,13-14,19,22H,8-12H2,1-3H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyFQSOXKVNBJJTKJ-KDOFPFPSSA-N
MW336.50 g/mol
LogP2.98
Rot. Bonds7

About (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide

(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide (PubChem CID 97233121) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide
PubChem CID97233121
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccccc1NC(=O)C[C@@H](C)NC[C@@]1(O)CCSC1
InChIInChI=1S/C18H28N2O2S/c1-13(2)15-6-4-5-7-16(15)20-17(21)10-14(3)19-11-18(22)8-9-23-12-18/h4-7,13-14,19,22H,8-12H2,1-3H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyFQSOXKVNBJJTKJ-KDOFPFPSSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(2-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46231755
Propanamide, N-(2-ethylphenyl)-2-methyl-3-((2-(methylthio)ethyl)amino)-, hydrochloride
CID 3039532
N-(2-Ethylphenyl)-2-(4-oxo-1,3-thiazolidin-2-yl)acetamide
CID 367610
N-(1,1-dioxothiolan-3-yl)-3-(2-methylanilino)propanamide
CID 47120385
(2S)-2-[(3-benzo[b][1]benzazepin-11-yl-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 76326009
N-(2-ethylphenyl)-2-methyl-3-(2-methylsulfanylethylamino)propanamide
CID 3039533
N-(5-fluoro-2-methylphenyl)-3-hydroxythiolane-3-carboxamide
CID 109912041
N-(4-fluoro-2-methylphenyl)-3-hydroxythiolane-3-carboxamide
CID 109912075
N-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-hydroxythiolane-3-carboxamide
CID 109913431
N-(3-fluoro-2-methylphenyl)-3-hydroxythiolane-3-carboxamide
CID 109913898
3-[(2-ethyl-2-hydroxybutyl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 112318739
N-(3-fluorophenyl)-3-[(4-hydroxythian-4-yl)methylamino]butanamide
CID 112324275

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide?
The IUPAC name of (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide (CID 97233121) is (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide.
What is the SMILES notation for (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide?
The canonical SMILES for (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide is CC(C)c1ccccc1NC(=O)C[C@@H](C)NC[C@@]1(O)CCSC1.
What is the InChIKey of (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide?
The InChIKey is FQSOXKVNBJJTKJ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)15-6-4-5-7-16(15)20-17(21)10-14(3)19-11-18(22)8-9-23-12-18/h4-7,13-14,19,22H,8-12H2,1-3H3,(H,20,21)/t14-,18+/m1/s1.
What are the key properties of (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide?
(3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide has a molecular weight of 336.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-3-hydroxythiolan-3-yl]methylamino]-N-(2-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 97233121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).