(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid

C20H21ClN2O3 — CID 58777852

IUPAC(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
SMILESCN1Cc2ccccc2C1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H21ClN2O3/c1-23-12-14-4-2-3-5-16(14)18(23)11-19(24)22-17(20(25)26)10-13-6-8-15(21)9-7-13/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26)/t17-,18?/m1/s1
InChIKeyJIUDIUCVHFEZBW-QNSVNVJESA-N
MW372.85 g/mol
LogP3.03
Rot. Bonds6

About (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid

(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid (PubChem CID 58777852) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
PubChem CID58777852
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
SMILESCN1Cc2ccccc2C1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H21ClN2O3/c1-23-12-14-4-2-3-5-16(14)18(23)11-19(24)22-17(20(25)26)10-13-6-8-15(21)9-7-13/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26)/t17-,18?/m1/s1
InChIKeyJIUDIUCVHFEZBW-QNSVNVJESA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 90791358
tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 71134908
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868
(2S)-2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
CID 23621056
tert-butyl 1-[2-[[(2R)-1-methoxy-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 142156479
2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 134280790
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid (CID 58777852) is (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid is CN1Cc2ccccc2C1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is JIUDIUCVHFEZBW-QNSVNVJESA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-23-12-14-4-2-3-5-16(14)18(23)11-19(24)22-17(20(25)26)10-13-6-8-15(21)9-7-13/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26)/t17-,18?/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid?
(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 372.85 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 58777852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).