4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid

C13H17NO4 — CID 174208096

IUPAC4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
SMILESN[C@H](Cc1ccccc1)C(=O)OCCCC(=O)O
InChIInChI=1S/C13H17NO4/c14-11(9-10-5-2-1-3-6-10)13(17)18-8-4-7-12(15)16/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)/t11-/m1/s1
InChIKeyMEOWQRLFTXGTLF-LLVKDONJSA-N
MW251.28 g/mol
LogP0.96
Rot. Bonds7

About 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid

4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid (PubChem CID 174208096) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
PubChem CID174208096
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
SMILESN[C@H](Cc1ccccc1)C(=O)OCCCC(=O)O
InChIInChI=1S/C13H17NO4/c14-11(9-10-5-2-1-3-6-10)13(17)18-8-4-7-12(15)16/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)/t11-/m1/s1
InChIKeyMEOWQRLFTXGTLF-LLVKDONJSA-N
XLogP0.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate
CID 158712711
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid?
The IUPAC name of 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid (CID 174208096) is 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid.
What is the SMILES notation for 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid?
The canonical SMILES for 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid is N[C@H](Cc1ccccc1)C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid?
The InChIKey is MEOWQRLFTXGTLF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4/c14-11(9-10-5-2-1-3-6-10)13(17)18-8-4-7-12(15)16/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)/t11-/m1/s1.
What are the key properties of 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid?
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid is sourced from PubChem (CID 174208096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).