methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid

C19H22N2O5S — CID 86742160

IUPACmethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14N2O2.C7H8O3S/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,14H,6,13H2,1H3;2-5H,1H3,(H,8,9,10)/t10-;/m0./s1
InChIKeyYFTUPPQACLAWMQ-PPHPATTJSA-N
MW390.46 g/mol
LogP2.45
Rot. Bonds4

About methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid

methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid (PubChem CID 86742160) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
PubChem CID86742160
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H14N2O2.C7H8O3S/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,14H,6,13H2,1H3;2-5H,1H3,(H,8,9,10)/t10-;/m0./s1
InChIKeyYFTUPPQACLAWMQ-PPHPATTJSA-N
XLogP2.45
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095
methyl 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-5-(4-methylphenyl)sulfonyl-4H-pyridine-3-carboxylate
CID 102237488
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid?
The IUPAC name of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid (CID 86742160) is methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid is COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid?
The InChIKey is YFTUPPQACLAWMQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N2O2.C7H8O3S/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,10,14H,6,13H2,1H3;2-5H,1H3,(H,8,9,10)/t10-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid?
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86742160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).