(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide

C28H29NO7 — CID 127031669

IUPAC(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H29NO7/c1-32-22-4-2-3-20(10-22)14-29-28(31)23(11-19-6-8-25-27(13-19)36-17-34-25)21(15-30)9-18-5-7-24-26(12-18)35-16-33-24/h2-8,10,12-13,21,23,30H,9,11,14-17H2,1H3,(H,29,31)/t21-,23+/m1/s1
InChIKeyKCSLXALOTPCWNK-GGAORHGYSA-N
MW491.54 g/mol
LogP3.48
Rot. Bonds10

About (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide

(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 127031669) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID127031669
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H29NO7/c1-32-22-4-2-3-20(10-22)14-29-28(31)23(11-19-6-8-25-27(13-19)36-17-34-25)21(15-30)9-18-5-7-24-26(12-18)35-16-33-24/h2-8,10,12-13,21,23,30H,9,11,14-17H2,1H3,(H,29,31)/t21-,23+/m1/s1
InChIKeyKCSLXALOTPCWNK-GGAORHGYSA-N
XLogP3.48
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44347211
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpropylamino)ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44347504
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
6-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid
CID 2900992
3-[(Diphenylacetyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 3381820
3-[(1-Adamantylcarbonyl)amino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 5296132
N1,N3-bis(benzo[d][1,3]dioxol-5-ylmethyl)isophthalamide
CID 1016400
N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-(2-fluorobenzyl)acetamide
CID 2921626

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide (CID 127031669) is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@@H](CO)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is KCSLXALOTPCWNK-GGAORHGYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-22-4-2-3-20(10-22)14-29-28(31)23(11-19-6-8-25-27(13-19)36-17-34-25)21(15-30)9-18-5-7-24-26(12-18)35-16-33-24/h2-8,10,12-13,21,23,30H,9,11,14-17H2,1H3,(H,29,31)/t21-,23+/m1/s1.
What are the key properties of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide?
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 491.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 127031669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).