(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid

C20H22N2O2 — CID 68812969

IUPAC(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCN[C@@H](Cc1cn(Cc2ccc(C)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H22N2O2/c1-14-7-9-15(10-8-14)12-22-13-16(11-18(21-2)20(23)24)17-5-3-4-6-19(17)22/h3-10,13,18,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyLUVWAUBYYYDFOB-SFHVURJKSA-N
MW322.41 g/mol
LogP3.21
Rot. Bonds6

About (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid

(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 68812969) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID68812969
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCN[C@@H](Cc1cn(Cc2ccc(C)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H22N2O2/c1-14-7-9-15(10-8-14)12-22-13-16(11-18(21-2)20(23)24)17-5-3-4-6-19(17)22/h3-10,13,18,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyLUVWAUBYYYDFOB-SFHVURJKSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87585983
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87584825
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 85447388
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid (CID 68812969) is (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid is CN[C@@H](Cc1cn(Cc2ccc(C)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is LUVWAUBYYYDFOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-7-9-15(10-8-14)12-22-13-16(11-18(21-2)20(23)24)17-5-3-4-6-19(17)22/h3-10,13,18,21H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid?
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68812969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).