(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid

C21H20N2O6 — CID 92650760

IUPAC(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-12-3-6-15(7-4-12)19(24)23-16(20(25)22-13(2)21(26)27)9-14-5-8-17-18(10-14)29-11-28-17/h3-10,13H,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b16-9-/t13-/m1/s1
InChIKeyKNERJMBCPOUNND-WPBJZHHJSA-N
MW396.40 g/mol
LogP2.08
Rot. Bonds6

About (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid

(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid (PubChem CID 92650760) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
PubChem CID92650760
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@H](C)C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-12-3-6-15(7-4-12)19(24)23-16(20(25)22-13(2)21(26)27)9-14-5-8-17-18(10-14)29-11-28-17/h3-10,13H,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b16-9-/t13-/m1/s1
InChIKeyKNERJMBCPOUNND-WPBJZHHJSA-N
XLogP2.08
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-[[(E)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 2282144
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid (CID 92650760) is (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid is Cc1ccc(C(=O)N/C(=C\c2ccc3c(c2)OCO3)C(=O)N[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is KNERJMBCPOUNND-WPBJZHHJSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-3-6-15(7-4-12)19(24)23-16(20(25)22-13(2)21(26)27)9-14-5-8-17-18(10-14)29-11-28-17/h3-10,13H,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b16-9-/t13-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 92650760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).