(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide

C18H20N2O5S — CID 167756831

IUPAC(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C18H20N2O5S/c1-13(21)19-17(18(22)20-26(2,23)24)12-14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3,(H,19,21)(H,20,22)/t17-/m0/s1
InChIKeyBEITVKXNZLRNNA-KRWDZBQOSA-N
MW376.43 g/mol
LogP1.60
Rot. Bonds7

About (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide

(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide (PubChem CID 167756831) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
PubChem CID167756831
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C18H20N2O5S/c1-13(21)19-17(18(22)20-26(2,23)24)12-14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3,(H,19,21)(H,20,22)/t17-/m0/s1
InChIKeyBEITVKXNZLRNNA-KRWDZBQOSA-N
XLogP1.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
CID 87298097
ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
CID 141467529
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid
CID 138550019
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide (CID 167756831) is (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide is CC(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NS(C)(=O)=O.
What is the InChIKey of (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide?
The InChIKey is BEITVKXNZLRNNA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13(21)19-17(18(22)20-26(2,23)24)12-14-7-6-10-16(11-14)25-15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3,(H,19,21)(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide?
(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide has a molecular weight of 376.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 167756831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).