(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide

C15H22N2O3S — CID 104984424

IUPAC(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c16-14(9-8-12-5-2-1-3-6-12)15(18)17-13-7-4-10-21(19,20)11-13/h1-3,5-6,13-14H,4,7-11,16H2,(H,17,18)/t13?,14-/m0/s1
InChIKeyOFDKXVDOIZQENM-KZUDCZAMSA-N
MW310.42 g/mol
LogP0.64
Rot. Bonds5

About (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide

(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide (PubChem CID 104984424) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
PubChem CID104984424
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O3S/c16-14(9-8-12-5-2-1-3-6-12)15(18)17-13-7-4-10-21(19,20)11-13/h1-3,5-6,13-14H,4,7-11,16H2,(H,17,18)/t13?,14-/m0/s1
InChIKeyOFDKXVDOIZQENM-KZUDCZAMSA-N
XLogP0.64
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
CID 114274822
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
(2S)-2-amino-4-phenyl-N-(thian-3-yl)butanamide
CID 104984848
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 104983890
(2S)-2-amino-N-(4-methylcyclohexyl)-4-phenylbutanamide
CID 104983814
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-4-phenylbutanamide
CID 114928005
(2S)-2-amino-N-(2-hydroxycycloheptyl)-4-phenylbutanamide
CID 104984765
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923401
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
(2S)-2-amino-N-(2-ethylcyclohexyl)-4-phenylbutanamide
CID 104983988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide (CID 104984424) is (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide is N[C@@H](CCc1ccccc1)C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide?
The InChIKey is OFDKXVDOIZQENM-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H22N2O3S/c16-14(9-8-12-5-2-1-3-6-12)15(18)17-13-7-4-10-21(19,20)11-13/h1-3,5-6,13-14H,4,7-11,16H2,(H,17,18)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide?
(2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide has a molecular weight of 310.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,1-dioxothian-3-yl)-4-phenylbutanamide is sourced from PubChem (CID 104984424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).