2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid

C14H20N2O5S — CID 22901009

IUPAC2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
SMILESCS(=O)(=O)CCNC(=O)C(Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)8-7-15-14(19)12(16-10-13(17)18)9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyHLAJKXVPXMCMLZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.57
Rot. Bonds9

About 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid

2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid (PubChem CID 22901009) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
PubChem CID22901009
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
SMILESCS(=O)(=O)CCNC(=O)C(Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C14H20N2O5S/c1-22(20,21)8-7-15-14(19)12(16-10-13(17)18)9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyHLAJKXVPXMCMLZ-UHFFFAOYSA-N
XLogP-0.57
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-oxo-1-(4-oxopentylamino)-3-phenylpropan-2-yl]amino]acetic acid
CID 22901011
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
3-(4-fluorophenyl)-2-methyl-N-(2-methylsulfonylethyl)propanamide
CID 110357206
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
N-(3-oxobutyl)-3-phenyl-2-(propylamino)propanamide
CID 22901016
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
2-(3-methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid (CID 22901009) is 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid is CS(=O)(=O)CCNC(=O)C(Cc1ccccc1)NCC(=O)O.
What is the InChIKey of 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The InChIKey is HLAJKXVPXMCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-22(20,21)8-7-15-14(19)12(16-10-13(17)18)9-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid has a molecular weight of 328.39 g/mol, XLogP of -0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylsulfonylethylamino)-1-oxo-3-phenylpropan-2-yl]amino]acetic acid is sourced from PubChem (CID 22901009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).