(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

C19H20N2O3 — CID 91073519

IUPAC(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOc1cccc(Cn2cc(C[C@H](N)C(=O)O)c3ccccc32)c1
InChIInChI=1S/C19H20N2O3/c1-24-15-6-4-5-13(9-15)11-21-12-14(10-17(20)19(22)23)16-7-2-3-8-18(16)21/h2-9,12,17H,10-11,20H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyWCPUQKCYVSIIOI-KRWDZBQOSA-N
MW324.38 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid

(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 91073519) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID91073519
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
SMILESCOc1cccc(Cn2cc(C[C@H](N)C(=O)O)c3ccccc32)c1
InChIInChI=1S/C19H20N2O3/c1-24-15-6-4-5-13(9-15)11-21-12-14(10-17(20)19(22)23)16-7-2-3-8-18(16)21/h2-9,12,17H,10-11,20H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyWCPUQKCYVSIIOI-KRWDZBQOSA-N
XLogP2.65
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate
CID 68812855
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 11562816
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
3-(2-iodophenyl)-1-[(3-methoxyphenyl)methyl]indole
CID 11328100
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid (CID 91073519) is (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is COc1cccc(Cn2cc(C[C@H](N)C(=O)O)c3ccccc32)c1.
What is the InChIKey of (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is WCPUQKCYVSIIOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-15-6-4-5-13(9-15)11-21-12-14(10-17(20)19(22)23)16-7-2-3-8-18(16)21/h2-9,12,17H,10-11,20H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 91073519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).