(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride

C13H18ClNO4 — CID 67650862

IUPAC(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
SMILESCC[C@H](Oc1ccc(C(=O)C(C)N)cc1)C(=O)O.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-11(13(16)17)18-10-6-4-9(5-7-10)12(15)8(2)14;/h4-8,11H,3,14H2,1-2H3,(H,16,17);1H/t8?,11-;/m0./s1
InChIKeyFZSQSVVTBIAICC-YCFJOMISSA-N
MW287.74 g/mol
LogP1.88
Rot. Bonds6

About (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride

(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride (PubChem CID 67650862) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
PubChem CID67650862
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
SMILESCC[C@H](Oc1ccc(C(=O)C(C)N)cc1)C(=O)O.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-11(13(16)17)18-10-6-4-9(5-7-10)12(15)8(2)14;/h4-8,11H,3,14H2,1-2H3,(H,16,17);1H/t8?,11-;/m0./s1
InChIKeyFZSQSVVTBIAICC-YCFJOMISSA-N
XLogP1.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenoxy]butanoic acid
CID 67649747
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
2-(4-propan-2-yloxybenzoyl)butanoic acid
CID 116922848
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride (CID 67650862) is (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride is CC[C@H](Oc1ccc(C(=O)C(C)N)cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride?
The InChIKey is FZSQSVVTBIAICC-YCFJOMISSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-3-11(13(16)17)18-10-6-4-9(5-7-10)12(15)8(2)14;/h4-8,11H,3,14H2,1-2H3,(H,16,17);1H/t8?,11-;/m0./s1.
What are the key properties of (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride?
(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 67650862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).