(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide

C27H26FNO6 — CID 127030753

IUPAC(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H26FNO6/c28-21-5-1-17(2-6-21)13-29-27(31)22(10-19-4-8-24-26(12-19)35-16-33-24)20(14-30)9-18-3-7-23-25(11-18)34-15-32-23/h1-8,11-12,20,22,30H,9-10,13-16H2,(H,29,31)/t20-,22+/m1/s1
InChIKeyNONQNDLCBYCBBX-IRLDBZIGSA-N
MW479.50 g/mol
LogP3.61
Rot. Bonds9

About (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide

(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide (PubChem CID 127030753) has the molecular formula C27H26FNO6 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
PubChem CID127030753
Molecular FormulaC27H26FNO6
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
SMILESO=C(NCc1ccc(F)cc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H26FNO6/c28-21-5-1-17(2-6-21)13-29-27(31)22(10-19-4-8-24-26(12-19)35-16-33-24)20(14-30)9-18-3-7-23-25(11-18)34-15-32-23/h1-8,11-12,20,22,30H,9-10,13-16H2,(H,29,31)/t20-,22+/m1/s1
InChIKeyNONQNDLCBYCBBX-IRLDBZIGSA-N
XLogP3.61
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide (CID 127030753) is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide.
What is the SMILES notation for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The canonical SMILES for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide is O=C(NCc1ccc(F)cc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The InChIKey is NONQNDLCBYCBBX-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H26FNO6/c28-21-5-1-17(2-6-21)13-29-27(31)22(10-19-4-8-24-26(12-19)35-16-33-24)20(14-30)9-18-3-7-23-25(11-18)34-15-32-23/h1-8,11-12,20,22,30H,9-10,13-16H2,(H,29,31)/t20-,22+/m1/s1.
What are the key properties of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide has a molecular weight of 479.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide is sourced from PubChem (CID 127030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).