(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C21H25NO5 — CID 11187872

IUPAC(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-3-26-19(21(24)25)13-16-9-11-18(12-10-16)27-15-20(23)22(2)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyNWDUBSMUZSATJS-IBGZPJMESA-N
MW371.43 g/mol
LogP2.76
Rot. Bonds10

About (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11187872) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11187872
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H25NO5/c1-3-26-19(21(24)25)13-16-9-11-18(12-10-16)27-15-20(23)22(2)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyNWDUBSMUZSATJS-IBGZPJMESA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 10238524
(2S)-3-[4-[2-[(4-chlorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11179992
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11363054
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid
CID 87791105
N-benzyl-2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-methylacetamide
CID 126316979

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11187872) is (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(C)Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is NWDUBSMUZSATJS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-26-19(21(24)25)13-16-9-11-18(12-10-16)27-15-20(23)22(2)14-17-7-5-4-6-8-17/h4-12,19H,3,13-15H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11187872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).