(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid

C17H20N2O6 — CID 6999415

IUPAC(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H20N2O6/c1-9(2)15(17(22)23)19-16(21)12(18-10(3)20)6-11-4-5-13-14(7-11)25-8-24-13/h4-7,9,15H,8H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyRLNFSOJVXCHOJQ-HNNXBMFYSA-N
MW348.36 g/mol
LogP1.12
Rot. Bonds6

About (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 6999415) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID6999415
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H20N2O6/c1-9(2)15(17(22)23)19-16(21)12(18-10(3)20)6-11-4-5-13-14(7-11)25-8-24-13/h4-7,9,15H,8H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyRLNFSOJVXCHOJQ-HNNXBMFYSA-N
XLogP1.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
(E)-2-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 68608570
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
(2S)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 27026267
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 6999415) is (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is RLNFSOJVXCHOJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-9(2)15(17(22)23)19-16(21)12(18-10(3)20)6-11-4-5-13-14(7-11)25-8-24-13/h4-7,9,15H,8H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 348.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 6999415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).