(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide

C25H31NO6 — CID 127031389

IUPAC(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide
SMILESCC(C)CCNC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO6/c1-16(2)7-8-26-25(28)20(10-18-4-6-22-24(12-18)32-15-30-22)19(13-27)9-17-3-5-21-23(11-17)31-14-29-21/h3-6,11-12,16,19-20,27H,7-10,13-15H2,1-2H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyNWPHBTBXPVURAU-UXHICEINSA-N
MW441.52 g/mol
LogP3.32
Rot. Bonds10

About (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide

(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide (PubChem CID 127031389) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide
PubChem CID127031389
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide
SMILESCC(C)CCNC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO6/c1-16(2)7-8-26-25(28)20(10-18-4-6-22-24(12-18)32-15-30-22)19(13-27)9-17-3-5-21-23(11-17)31-14-29-21/h3-6,11-12,16,19-20,27H,7-10,13-15H2,1-2H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyNWPHBTBXPVURAU-UXHICEINSA-N
XLogP3.32
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
CID 92865396
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
CID 172870223
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide?
The IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide (CID 127031389) is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide.
What is the SMILES notation for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide?
The canonical SMILES for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide is CC(C)CCNC(=O)[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)-4-hydroxy-N-(3-methylbutyl)butanamide?
The InChIKey is NWPHBTBXPVURAU-UXHICEINSA-N. The full InChI is InChI=1S/C25H31NO6/c1-16(2)7-8-26-25(28)20(10-18-4-6-22-24(12-18)32-15-30-22)19(13-27)9-17-3-5-21-23(11-17)31-14-29-21/h3-6,11-12,16,19-20,27H,7-10,13-15H2,1-2H3,(H,26,28)/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide?
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide has a molecular weight of 441.52 g/mol, XLogP of 3.32, 10 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)-4-hydroxy-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 127031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).