(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid

C19H17NO5 — CID 135070182

IUPAC(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
SMILESO=C(O)[C@](O)(Cc1c[nH]c2ccccc12)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C19H17NO5/c21-14-7-5-12(6-8-14)9-17(22)19(25,18(23)24)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,20-21,25H,9-10H2,(H,23,24)/t19-/m0/s1
InChIKeyNXYVFRFGNDWNGQ-IBGZPJMESA-N
MW339.35 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid

(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid (PubChem CID 135070182) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
PubChem CID135070182
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
SMILESO=C(O)[C@](O)(Cc1c[nH]c2ccccc12)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C19H17NO5/c21-14-7-5-12(6-8-14)9-17(22)19(25,18(23)24)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,20-21,25H,9-10H2,(H,23,24)/t19-/m0/s1
InChIKeyNXYVFRFGNDWNGQ-IBGZPJMESA-N
XLogP2.04
TPSA110.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
[2-carboxy-1-(1H-indol-3-yl)propan-2-yl]-trimethylazanium
CID 91357862
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 7097288
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid (CID 135070182) is (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid is O=C(O)[C@](O)(Cc1c[nH]c2ccccc12)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
The InChIKey is NXYVFRFGNDWNGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17NO5/c21-14-7-5-12(6-8-14)9-17(22)19(25,18(23)24)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,20-21,25H,9-10H2,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid?
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid is sourced from PubChem (CID 135070182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).