(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid

C23H24N2O4 — CID 122037836

IUPAC(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H24N2O4/c26-21-18-8-4-5-9-19(18)22(27)25(21)17-12-10-16(11-13-17)24-20(23(28)29)14-15-6-2-1-3-7-15/h1-9,16-17,20,24H,10-14H2,(H,28,29)/t16?,17?,20-/m1/s1
InChIKeyCCAPOOBEDOCXBF-LBXVMSDZSA-N
MW392.45 g/mol
LogP2.88
Rot. Bonds6

About (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid

(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid (PubChem CID 122037836) has the molecular formula C23H24N2O4 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid
PubChem CID122037836
Molecular FormulaC23H24N2O4
Molecular Weight392.45 g/mol
Exact Mass392.17
IUPAC Name(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H24N2O4/c26-21-18-8-4-5-9-19(18)22(27)25(21)17-12-10-16(11-13-17)24-20(23(28)29)14-15-6-2-1-3-7-15/h1-9,16-17,20,24H,10-14H2,(H,28,29)/t16?,17?,20-/m1/s1
InChIKeyCCAPOOBEDOCXBF-LBXVMSDZSA-N
XLogP2.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180
(2R)-2-[(3-benzylcyclopentyl)amino]-3-phenylpropanoic acid
CID 122037860
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
CID 122127968
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde
CID 174532424
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037935
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate
CID 38032325
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid (CID 122037836) is (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)NC1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid?
The InChIKey is CCAPOOBEDOCXBF-LBXVMSDZSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-21-18-8-4-5-9-19(18)22(27)25(21)17-12-10-16(11-13-17)24-20(23(28)29)14-15-6-2-1-3-7-15/h1-9,16-17,20,24H,10-14H2,(H,28,29)/t16?,17?,20-/m1/s1.
What are the key properties of (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).