(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C22H24N2O5 — CID 9115796

IUPAC(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)OCO2
InChIInChI=1S/C22H24N2O5/c1-13(2)21(24-20(26)9-15-7-5-4-6-8-15)22(27)23-17-11-19-18(28-12-29-19)10-16(17)14(3)25/h4-8,10-11,13,21H,9,12H2,1-3H3,(H,23,27)(H,24,26)/t21-/m0/s1
InChIKeyBQUNISFVHLKHGP-NRFANRHFSA-N
MW396.44 g/mol
LogP2.94
Rot. Bonds7

About (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 9115796) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID9115796
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)OCO2
InChIInChI=1S/C22H24N2O5/c1-13(2)21(24-20(26)9-15-7-5-4-6-8-15)22(27)23-17-11-19-18(28-12-29-19)10-16(17)14(3)25/h4-8,10-11,13,21H,9,12H2,1-3H3,(H,23,27)(H,24,26)/t21-/m0/s1
InChIKeyBQUNISFVHLKHGP-NRFANRHFSA-N
XLogP2.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132723
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8897989
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 9115796) is (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(=O)c1cc2c(cc1NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)OCO2.
What is the InChIKey of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is BQUNISFVHLKHGP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(2)21(24-20(26)9-15-7-5-4-6-8-15)22(27)23-17-11-19-18(28-12-29-19)10-16(17)14(3)25/h4-8,10-11,13,21H,9,12H2,1-3H3,(H,23,27)(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 396.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 9115796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).