[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate

C13H17NO4 — CID 57233650

IUPAC[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-8(2)12(16)18-13(17)11(14)7-9-3-5-10(15)6-4-9/h3-6,8,11,15H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyCYRNHAHAPYXRLF-NSHDSACASA-N
MW251.28 g/mol
LogP0.99
Rot. Bonds4

About [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate (PubChem CID 57233650) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
PubChem CID57233650
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-8(2)12(16)18-13(17)11(14)7-9-3-5-10(15)6-4-9/h3-6,8,11,15H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyCYRNHAHAPYXRLF-NSHDSACASA-N
XLogP0.99
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 174408149
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
CID 87353416
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 142497424
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate (CID 57233650) is [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate is CC(C)C(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate?
The InChIKey is CYRNHAHAPYXRLF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)12(16)18-13(17)11(14)7-9-3-5-10(15)6-4-9/h3-6,8,11,15H,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate?
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate is sourced from PubChem (CID 57233650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).