(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

C14H19NO5 — CID 103940319

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)20-8-13(17)15-12(14(18)19)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyLDLJKDLVUSVMBU-LBPRGKRZSA-N
MW281.31 g/mol
LogP0.93
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (PubChem CID 103940319) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
PubChem CID103940319
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
SMILESCC(C)OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)20-8-13(17)15-12(14(18)19)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyLDLJKDLVUSVMBU-LBPRGKRZSA-N
XLogP0.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-phenyl-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096129
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid (CID 103940319) is (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is CC(C)OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
The InChIKey is LDLJKDLVUSVMBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)20-8-13(17)15-12(14(18)19)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid is sourced from PubChem (CID 103940319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).