(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid

C27H24N2O6 — CID 2186041

IUPAC(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-17-7-10-20(11-8-17)25(30)28-21(14-19-9-12-23-24(15-19)35-16-34-23)26(31)29-22(27(32)33)13-18-5-3-2-4-6-18/h2-12,14-15,22H,13,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b21-14+/t22-/m0/s1
InChIKeyAMLNRKNOLQANQJ-AMUNLKFJSA-N
MW472.50 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 2186041) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID2186041
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-17-7-10-20(11-8-17)25(30)28-21(14-19-9-12-23-24(15-19)35-16-34-23)26(31)29-22(27(32)33)13-18-5-3-2-4-6-18/h2-12,14-15,22H,13,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b21-14+/t22-/m0/s1
InChIKeyAMLNRKNOLQANQJ-AMUNLKFJSA-N
XLogP3.31
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.31
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
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
2-[[(Z)-2-benzamido-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 11282594
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
(2R)-2-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2270603
(2S)-2-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6851519
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 2186041) is (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid is Cc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AMLNRKNOLQANQJ-AMUNLKFJSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17-7-10-20(11-8-17)25(30)28-21(14-19-9-12-23-24(15-19)35-16-34-23)26(31)29-22(27(32)33)13-18-5-3-2-4-6-18/h2-12,14-15,22H,13,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b21-14+/t22-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).