[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C21H21N2O4+ — CID 8755309

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4/c1-14(21(24)23-16-9-10-17-19(12-16)27-13-26-17)22-20(18-8-5-11-25-18)15-6-3-2-4-7-15/h2-12,14,20,22H,13H2,1H3,(H,23,24)/p+1/t14-,20-/m0/s1
InChIKeyTYMVTSVSGUPPRA-XOBRGWDASA-O
MW365.41 g/mol
LogP2.69
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755309) has the molecular formula C21H21N2O4+ and a molecular weight of 365.41 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755309
Molecular FormulaC21H21N2O4+
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O4/c1-14(21(24)23-16-9-10-17-19(12-16)27-13-26-17)22-20(18-8-5-11-25-18)15-6-3-2-4-7-15/h2-12,14,20,22H,13H2,1H3,(H,23,24)/p+1/t14-,20-/m0/s1
InChIKeyTYMVTSVSGUPPRA-XOBRGWDASA-O
XLogP2.69
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755341
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696221
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]azanium
CID 8755387
[(S)-furan-2-yl(phenyl)methyl]-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]azanium
CID 8755385
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755316
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696261
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 93156016
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8756395
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755309) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is C[C@H]([NH2+][C@@H](c1ccccc1)c1ccco1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is TYMVTSVSGUPPRA-XOBRGWDASA-O. The full InChI is InChI=1S/C21H20N2O4/c1-14(21(24)23-16-9-10-17-19(12-16)27-13-26-17)22-20(18-8-5-11-25-18)15-6-3-2-4-7-15/h2-12,14,20,22H,13H2,1H3,(H,23,24)/p+1/t14-,20-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 365.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).