2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide

C14H22N2O4S — CID 81368689

IUPAC2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCOc1ccc([C@H](C)NC(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S/c1-10(11-4-6-12(20-2)7-5-11)16-14(17)13(15)8-9-21(3,18)19/h4-7,10,13H,8-9,15H2,1-3H3,(H,16,17)/t10-,13?/m0/s1
InChIKeyJPKADQVIODBJDF-NKUHCKNESA-N
MW314.41 g/mol
LogP0.63
Rot. Bonds7

About 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide

2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide (PubChem CID 81368689) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide
PubChem CID81368689
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCOc1ccc([C@H](C)NC(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S/c1-10(11-4-6-12(20-2)7-5-11)16-14(17)13(15)8-9-21(3,18)19/h4-7,10,13H,8-9,15H2,1-3H3,(H,16,17)/t10-,13?/m0/s1
InChIKeyJPKADQVIODBJDF-NKUHCKNESA-N
XLogP0.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
2-amino-4-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363996
2-amino-N-[1-(4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249769
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
4-amino-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81363763
2-amino-5-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]pentanamide
CID 81363764
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249265
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 81363654
(2S)-2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 107568369

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide (CID 81368689) is 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide is COc1ccc([C@H](C)NC(=O)C(N)CCS(C)(=O)=O)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide?
The InChIKey is JPKADQVIODBJDF-NKUHCKNESA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(11-4-6-12(20-2)7-5-11)16-14(17)13(15)8-9-21(3,18)19/h4-7,10,13H,8-9,15H2,1-3H3,(H,16,17)/t10-,13?/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide?
2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide has a molecular weight of 314.41 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 81368689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).