(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid

C20H22N2O6 — CID 57123967

IUPAC(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
SMILESCc1cc(O)ccc1C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O6/c1-13-9-16(23)8-7-15(13)10-17(19(25)26)22-18(24)11-21-20(27)28-12-14-5-3-2-4-6-14/h2-9,17,23H,10-12H2,1H3,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyXAZWQFIAJMUMOO-KRWDZBQOSA-N
MW386.40 g/mol
LogP1.74
Rot. Bonds8

About (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid

(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid (PubChem CID 57123967) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
PubChem CID57123967
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
SMILESCc1cc(O)ccc1C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O6/c1-13-9-16(23)8-7-15(13)10-17(19(25)26)22-18(24)11-21-20(27)28-12-14-5-3-2-4-6-14/h2-9,17,23H,10-12H2,1H3,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyXAZWQFIAJMUMOO-KRWDZBQOSA-N
XLogP1.74
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 67600346
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 141246345
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
benzyl N-[2-[[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 12919697

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid (CID 57123967) is (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid is Cc1cc(O)ccc1C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The InChIKey is XAZWQFIAJMUMOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13-9-16(23)8-7-15(13)10-17(19(25)26)22-18(24)11-21-20(27)28-12-14-5-3-2-4-6-14/h2-9,17,23H,10-12H2,1H3,(H,21,27)(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 57123967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).