ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate

C18H21NO3 — CID 101189884

IUPACethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](O)[C@H](Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-3-22-18(21)17(20)16(14-7-5-4-6-8-14)19-15-11-9-13(2)10-12-15/h4-12,16-17,19-20H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyPAZAQQLXOBIFDF-SJORKVTESA-N
MW299.37 g/mol
LogP3.07
Rot. Bonds6

About ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate

ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate (PubChem CID 101189884) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
PubChem CID101189884
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](O)[C@H](Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-3-22-18(21)17(20)16(14-7-5-4-6-8-14)19-15-11-9-13(2)10-12-15/h4-12,16-17,19-20H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyPAZAQQLXOBIFDF-SJORKVTESA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl (2R,3R)-3-(3-fluoroanilino)-2-hydroxy-3-phenylpropanoate
CID 102001487
ethyl (2S,3S)-3-benzamido-2-hydroxy-3-(4-methylphenyl)propanoate
CID 163362380
ethyl (2R,3R)-2-hydroxy-3-(2-methoxyanilino)-3-phenylpropanoate
CID 101189874
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate (CID 101189884) is ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate is CCOC(=O)[C@@H](O)[C@H](Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate?
The InChIKey is PAZAQQLXOBIFDF-SJORKVTESA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-22-18(21)17(20)16(14-7-5-4-6-8-14)19-15-11-9-13(2)10-12-15/h4-12,16-17,19-20H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate?
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate is sourced from PubChem (CID 101189884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).