(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid

C23H24N2O6 — CID 70273266

IUPAC(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C(CCCCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c26-13-7-6-12-19(25-21(28)16-10-4-5-11-17(16)22(25)29)20(27)24-18(23(30)31)14-15-8-2-1-3-9-15/h1-5,8-11,18-19,26H,6-7,12-14H2,(H,24,27)(H,30,31)/t18-,19?/m1/s1
InChIKeyMMSYVNBOIIRMEO-MRTLOADZSA-N
MW424.45 g/mol
LogP1.63
Rot. Bonds10

About (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70273266) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
PubChem CID70273266
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)C(CCCCO)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c26-13-7-6-12-19(25-21(28)16-10-4-5-11-17(16)22(25)29)20(27)24-18(23(30)31)14-15-8-2-1-3-9-15/h1-5,8-11,18-19,26H,6-7,12-14H2,(H,24,27)(H,30,31)/t18-,19?/m1/s1
InChIKeyMMSYVNBOIIRMEO-MRTLOADZSA-N
XLogP1.63
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864
(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-3-prop-1-enoxypropanoic acid
CID 54194266
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]-6-oxohexanoate
CID 10961092
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
methyl (2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hex-5-enoate
CID 139615150
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
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-2-[[(2S)-2-[(1,3-dioxoisoindol-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-6-hydroxyhexanoic acid
CID 54308672
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoyl]amino]-6,6-dimethoxyhexanoate
CID 131720213
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 70273266) is (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)C(CCCCO)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MMSYVNBOIIRMEO-MRTLOADZSA-N. The full InChI is InChI=1S/C23H24N2O6/c26-13-7-6-12-19(25-21(28)16-10-4-5-11-17(16)22(25)29)20(27)24-18(23(30)31)14-15-8-2-1-3-9-15/h1-5,8-11,18-19,26H,6-7,12-14H2,(H,24,27)(H,30,31)/t18-,19?/m1/s1.
What are the key properties of (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 424.45 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1,3-dioxoisoindol-2-yl)-6-hydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70273266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).