(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid

C18H18N2O2 — CID 25111495

IUPAC(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccc(-c2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1
InChIInChI=1S/C18H18N2O2/c1-11-2-4-12(5-3-11)13-6-7-17-15(8-13)14(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeySMTGMMKZJWFQFG-INIZCTEOSA-N
MW294.35 g/mol
LogP3.10
Rot. Bonds4

About (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 25111495) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID25111495
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
SMILESCc1ccc(-c2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1
InChIInChI=1S/C18H18N2O2/c1-11-2-4-12(5-3-11)13-6-7-17-15(8-13)14(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeySMTGMMKZJWFQFG-INIZCTEOSA-N
XLogP3.10
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 141230754
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid (CID 25111495) is (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid is Cc1ccc(-c2ccc3[nH]cc(C[C@H](N)C(=O)O)c3c2)cc1.
What is the InChIKey of (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is SMTGMMKZJWFQFG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-2-4-12(5-3-11)13-6-7-17-15(8-13)14(10-20-17)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 25111495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).