ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate

C26H29NO3 — CID 10341136

IUPACethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3/c1-2-30-26(29)25(28)24(18-21-12-6-3-7-13-21)27(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25-/m0/s1
InChIKeyXTLSJCGGIIKPFU-DQEYMECFSA-N
MW403.52 g/mol
LogP4.22
Rot. Bonds10

About ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate

ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate (PubChem CID 10341136) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate
PubChem CID10341136
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Nameethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3/c1-2-30-26(29)25(28)24(18-21-12-6-3-7-13-21)27(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25-/m0/s1
InChIKeyXTLSJCGGIIKPFU-DQEYMECFSA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate (CID 10341136) is ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate is CCOC(=O)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate?
The InChIKey is XTLSJCGGIIKPFU-DQEYMECFSA-N. The full InChI is InChI=1S/C26H29NO3/c1-2-30-26(29)25(28)24(18-21-12-6-3-7-13-21)27(19-22-14-8-4-9-15-22)20-23-16-10-5-11-17-23/h3-17,24-25,28H,2,18-20H2,1H3/t24-,25-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate?
ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate has a molecular weight of 403.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 10341136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).