(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid

C18H16N2O4 — CID 154079459

IUPAC(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
SMILESN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C18H16N2O4/c19-18(16(21)22,17(23)24-13-6-2-1-3-7-13)10-12-11-20-15-9-5-4-8-14(12)15/h1-9,11,20H,10,19H2,(H,21,22)/t18-/m0/s1
InChIKeyWGCKIHFUGGOYOQ-SFHVURJKSA-N
MW324.34 g/mol
LogP2.10
Rot. Bonds5

About (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid (PubChem CID 154079459) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
PubChem CID154079459
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
SMILESN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C18H16N2O4/c19-18(16(21)22,17(23)24-13-6-2-1-3-7-13)10-12-11-20-15-9-5-4-8-14(12)15/h1-9,11,20H,10,19H2,(H,21,22)/t18-/m0/s1
InChIKeyWGCKIHFUGGOYOQ-SFHVURJKSA-N
XLogP2.10
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
2,5-diamino-2-phenoxycarbonylpentanoic acid
CID 139650868
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 54316679
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid?
The IUPAC name of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid (CID 154079459) is (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid?
The canonical SMILES for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid is N[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid?
The InChIKey is WGCKIHFUGGOYOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-18(16(21)22,17(23)24-13-6-2-1-3-7-13)10-12-11-20-15-9-5-4-8-14(12)15/h1-9,11,20H,10,19H2,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid?
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid is sourced from PubChem (CID 154079459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).