(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide

C23H27N3O5 — CID 177118521

IUPAC(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-15(22(28)17-9-10-19-20(12-17)31-14-30-19)26(3)21(27)13-25(2)23(29)18(24)11-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14,24H2,1-3H3/t15?,18-/m0/s1
InChIKeyUNALNOLBDMVUBK-PKHIMPSTSA-N
MW425.49 g/mol
LogP1.47
Rot. Bonds8

About (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide

(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide (PubChem CID 177118521) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide
PubChem CID177118521
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H27N3O5/c1-15(22(28)17-9-10-19-20(12-17)31-14-30-19)26(3)21(27)13-25(2)23(29)18(24)11-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14,24H2,1-3H3/t15?,18-/m0/s1
InChIKeyUNALNOLBDMVUBK-PKHIMPSTSA-N
XLogP1.47
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 168990257
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
(2R)-2-amino-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 78984867
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyl-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetamide
CID 168990023
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide (CID 177118521) is (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide?
The InChIKey is UNALNOLBDMVUBK-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15(22(28)17-9-10-19-20(12-17)31-14-30-19)26(3)21(27)13-25(2)23(29)18(24)11-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14,24H2,1-3H3/t15?,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide?
(2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide has a molecular weight of 425.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 177118521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).