(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate

C19H17N2O4- — CID 126961234

IUPAC(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESO=C(Cc1c[nH]c2cc(O)ccc12)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-1/t17-/m0/s1
InChIKeyXYOSMXFVURVKBE-KRWDZBQOSA-M
MW337.36 g/mol
LogP0.89
Rot. Bonds6

About (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate

(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 126961234) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID126961234
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate
SMILESO=C(Cc1c[nH]c2cc(O)ccc12)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-1/t17-/m0/s1
InChIKeyXYOSMXFVURVKBE-KRWDZBQOSA-M
XLogP0.89
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
(2S)-N-(3-chlorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 163202275
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
N-[(1S)-1,2-diphenylethyl]-2-(1H-indol-3-yl)acetamide
CID 9442039
(2S)-5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-oxopentanoate
CID 7097451
(2S)-N-(1H-benzimidazol-2-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162676163
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
2-(5-hydroxy-1H-indol-3-yl)-N-[2-phenyl-1-(3-phenyltriazol-4-yl)ethyl]acetamide
CID 90281276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate (CID 126961234) is (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate is O=C(Cc1c[nH]c2cc(O)ccc12)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is XYOSMXFVURVKBE-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-1/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 337.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 126961234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).