(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid

C23H22N2O6 — CID 54194266

IUPAC(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
SMILESCC=COC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C23H22N2O6/c1-2-12-31-14-18(23(29)30)24-20(26)19(13-15-8-4-3-5-9-15)25-21(27)16-10-6-7-11-17(16)22(25)28/h2-12,18-19H,13-14H2,1H3,(H,24,26)(H,29,30)/t18-,19?/m0/s1
InChIKeyPKRLICOFFKWNLX-OYKVQYDMSA-N
MW422.44 g/mol
LogP2.01
Rot. Bonds9

About (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid

(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid (PubChem CID 54194266) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
PubChem CID54194266
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
SMILESCC=COC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C23H22N2O6/c1-2-12-31-14-18(23(29)30)24-20(26)19(13-15-8-4-3-5-9-15)25-21(27)16-10-6-7-11-17(16)22(25)28/h2-12,18-19H,13-14H2,1H3,(H,24,26)(H,29,30)/t18-,19?/m0/s1
InChIKeyPKRLICOFFKWNLX-OYKVQYDMSA-N
XLogP2.01
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
(2S)-N-[(2S)-butan-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2597519
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 70273266
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]propyl]-3-phenylpropanamide
CID 4158596
methyl (2S,3R)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-methylpentanoate
CID 8927874
2-(1,3-dioxoisoindol-2-yl)-N-pent-4-enyl-3-phenylpropanamide
CID 151805850
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid (CID 54194266) is (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid is CC=COC[C@H](NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid?
The InChIKey is PKRLICOFFKWNLX-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-2-12-31-14-18(23(29)30)24-20(26)19(13-15-8-4-3-5-9-15)25-21(27)16-10-6-7-11-17(16)22(25)28/h2-12,18-19H,13-14H2,1H3,(H,24,26)(H,29,30)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid?
(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid is sourced from PubChem (CID 54194266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).