(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C26H27N3O5 — CID 174890903

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C15H15NO3.C11H12N2O2/c16-14(10-11-6-8-12(17)9-7-11)15(18)19-13-4-2-1-3-5-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-9,14,17H,10,16H2;1-4,6,9,13H,5,12H2,(H,14,15)/t14-;9-/m00/s1
InChIKeyWVTPINYWSZHLFO-FNADLCRPSA-N
MW461.52 g/mol
LogP2.99
Rot. Bonds7

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 174890903) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID174890903
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C15H15NO3.C11H12N2O2/c16-14(10-11-6-8-12(17)9-7-11)15(18)19-13-4-2-1-3-5-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-9,14,17H,10,16H2;1-4,6,9,13H,5,12H2,(H,14,15)/t14-;9-/m00/s1
InChIKeyWVTPINYWSZHLFO-FNADLCRPSA-N
XLogP2.99
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid
CID 173311174
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 67241796
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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CID 70188356
CID 70188356
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CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 174890903) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WVTPINYWSZHLFO-FNADLCRPSA-N. The full InChI is InChI=1S/C15H15NO3.C11H12N2O2/c16-14(10-11-6-8-12(17)9-7-11)15(18)19-13-4-2-1-3-5-13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-9,14,17H,10,16H2;1-4,6,9,13H,5,12H2,(H,14,15)/t14-;9-/m00/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 461.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 174890903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).