(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide

C17H25N3O4 — CID 8767208

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-11(20(5)9-15(21)19-17(2,3)4)16(22)18-12-6-7-13-14(8-12)24-10-23-13/h6-8,11H,9-10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyROAFARUGMYIAIQ-NSHDSACASA-N
MW335.40 g/mol
LogP1.59
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 8767208) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
PubChem CID8767208
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-11(20(5)9-15(21)19-17(2,3)4)16(22)18-12-6-7-13-14(8-12)24-10-23-13/h6-8,11H,9-10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1
InChIKeyROAFARUGMYIAIQ-NSHDSACASA-N
XLogP1.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053316
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-naphthalen-2-ylpropanamide
CID 8767426
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
4-[[(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanoyl]amino]benzamide
CID 8767331
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(3-cyanophenyl)propanamide
CID 8767213
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide (CID 8767208) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is ROAFARUGMYIAIQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(20(5)9-15(21)19-17(2,3)4)16(22)18-12-6-7-13-14(8-12)24-10-23-13/h6-8,11H,9-10H2,1-5H3,(H,18,22)(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 335.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 8767208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).