(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid

C18H18N2O5 — CID 35526882

IUPAC(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-17(20-13-6-7-15-16(8-13)25-11-24-15)9-14(18(22)23)19-10-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyGQHAGGKDHWYAEO-AWEZNQCLSA-N
MW342.35 g/mol
LogP1.99
Rot. Bonds7

About (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid

(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid (PubChem CID 35526882) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
PubChem CID35526882
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c21-17(20-13-6-7-15-16(8-13)25-11-24-15)9-14(18(22)23)19-10-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyGQHAGGKDHWYAEO-AWEZNQCLSA-N
XLogP1.99
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
CID 107021832
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid (CID 35526882) is (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid is O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid?
The InChIKey is GQHAGGKDHWYAEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-17(20-13-6-7-15-16(8-13)25-11-24-15)9-14(18(22)23)19-10-12-4-2-1-3-5-12/h1-8,14,19H,9-11H2,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid?
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 35526882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).