benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate

C27H31NO2 — CID 14248329

IUPACbenzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-3-22(2)26(27(29)30-21-25-17-11-6-12-18-25)28(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3/t22-,26-/m0/s1
InChIKeyYOGRASYHFHYDTH-NVQXNPDNSA-N
MW401.55 g/mol
LogP5.85
Rot. Bonds10

About benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate

benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate (PubChem CID 14248329) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate
PubChem CID14248329
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Namebenzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-3-22(2)26(27(29)30-21-25-17-11-6-12-18-25)28(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3/t22-,26-/m0/s1
InChIKeyYOGRASYHFHYDTH-NVQXNPDNSA-N
XLogP5.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate (CID 14248329) is benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate?
The InChIKey is YOGRASYHFHYDTH-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H31NO2/c1-3-22(2)26(27(29)30-21-25-17-11-6-12-18-25)28(19-23-13-7-4-8-14-23)20-24-15-9-5-10-16-24/h4-18,22,26H,3,19-21H2,1-2H3/t22-,26-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate?
benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate has a molecular weight of 401.55 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-(dibenzylamino)-3-methylpentanoate is sourced from PubChem (CID 14248329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).