(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid

C19H23NO5S — CID 71492993

IUPAC(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-3-25-18-12-15(11-14-7-5-4-6-8-14)9-10-16(18)13-17(19(21)22)20-26(2,23)24/h4-10,12,17,20H,3,11,13H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyYSWIJMFAGABTGC-KRWDZBQOSA-N
MW377.46 g/mol
LogP2.22
Rot. Bonds9

About (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid

(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid (PubChem CID 71492993) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid
PubChem CID71492993
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C19H23NO5S/c1-3-25-18-12-15(11-14-7-5-4-6-8-14)9-10-16(18)13-17(19(21)22)20-26(2,23)24/h4-10,12,17,20H,3,11,13H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyYSWIJMFAGABTGC-KRWDZBQOSA-N
XLogP2.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 71492990
methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[[4-(methylamino)benzoyl]amino]propanoate
CID 71493158
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-[(5-chloro-2-ethoxyphenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 43890925
ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 71217588
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
3-(2-ethoxy-4-phenylphenyl)-2-phenoxypropanoic acid
CID 67781652

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid (CID 71492993) is (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid is CCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid?
The InChIKey is YSWIJMFAGABTGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-3-25-18-12-15(11-14-7-5-4-6-8-14)9-10-16(18)13-17(19(21)22)20-26(2,23)24/h4-10,12,17,20H,3,11,13H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid?
(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid is sourced from PubChem (CID 71492993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).