(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid

C14H19NO4 — CID 142661871

IUPAC(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
SMILESCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-9(2)7-13(16)19-11-5-3-10(4-6-11)8-12(15)14(17)18/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyOVGQJRDRZNCBST-LBPRGKRZSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds6

About (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid

(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid (PubChem CID 142661871) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
PubChem CID142661871
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
SMILESCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-9(2)7-13(16)19-11-5-3-10(4-6-11)8-12(15)14(17)18/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyOVGQJRDRZNCBST-LBPRGKRZSA-N
XLogP1.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]carbonylbenzoic acid
CID 70664290
(2S)-2-amino-3-[4-[4-[2,3-bis[[4-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]-4-oxobutanoyl]oxy]propoxy]-4-oxobutanoyl]oxyphenyl]propanoic acid
CID 146580216
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid (CID 142661871) is (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid is CC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid?
The InChIKey is OVGQJRDRZNCBST-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)7-13(16)19-11-5-3-10(4-6-11)8-12(15)14(17)18/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 142661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).