(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C13H19NO3 — CID 69079493

IUPAC(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-9-11(12(15)16)14-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyPPSQHCVLDFJFRH-NSHDSACASA-N
MW237.30 g/mol
LogP2.37
Rot. Bonds5

About (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 69079493) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID69079493
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](Nc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-9-11(12(15)16)14-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyPPSQHCVLDFJFRH-NSHDSACASA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-3-phenylmethoxypropanoic acid
CID 154530203
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2S)-2-anilinopentanoic acid
CID 22847649
2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22456298
(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 167140795
2-anilino-4-oxobutanoic acid
CID 154361840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 69079493) is (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is PPSQHCVLDFJFRH-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-9-11(12(15)16)14-10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 69079493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).