ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate

C20H23NO4 — CID 156788640

IUPACethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)c1cccc(C)c1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-25-20(24)17(18(22)15-9-5-4-6-10-15)13-21-19(23)16-11-7-8-14(2)12-16/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyBKVVLOKULGVULU-QZTJIDSGSA-N
MW341.41 g/mol
LogP2.64
Rot. Bonds7

About ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate

ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate (PubChem CID 156788640) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
PubChem CID156788640
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](CNC(=O)c1cccc(C)c1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-25-20(24)17(18(22)15-9-5-4-6-10-15)13-21-19(23)16-11-7-8-14(2)12-16/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
InChIKeyBKVVLOKULGVULU-QZTJIDSGSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-2-(benzamidomethyl)-3-hydroxy-3-phenylpropanoate
CID 102585176
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methylbenzamide
CID 2421982
N-(2-aminopropyl)-3-methylbenzamide
CID 63733332
N-[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]ethyl]-3-methylbenzamide
CID 95904798
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428
N-(2-amino-3-ethylpentyl)-3-methylbenzamide
CID 106286438
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102915094
N-(2-bromopropyl)-3-methylbenzamide
CID 114308795

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate (CID 156788640) is ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate is CCOC(=O)[C@H](CNC(=O)c1cccc(C)c1)[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate?
The InChIKey is BKVVLOKULGVULU-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-20(24)17(18(22)15-9-5-4-6-10-15)13-21-19(23)16-11-7-8-14(2)12-16/h4-12,17-18,22H,3,13H2,1-2H3,(H,21,23)/t17-,18-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate?
ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate has a molecular weight of 341.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate is sourced from PubChem (CID 156788640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).