4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate

C13H19NO3 — CID 3035673

IUPAC4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCCCO
InChIInChI=1S/C13H19NO3/c14-12(10-11-6-2-1-3-7-11)13(16)17-9-5-4-8-15/h1-3,6-7,12,15H,4-5,8-10,14H2/t12-/m0/s1
InChIKeyRPIZQTCVTPOZFI-LBPRGKRZSA-N
MW237.30 g/mol
LogP0.87
Rot. Bonds7

About 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate

4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 3035673) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
PubChem CID3035673
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OCCCCO
InChIInChI=1S/C13H19NO3/c14-12(10-11-6-2-1-3-7-11)13(16)17-9-5-4-8-15/h1-3,6-7,12,15H,4-5,8-10,14H2/t12-/m0/s1
InChIKeyRPIZQTCVTPOZFI-LBPRGKRZSA-N
XLogP0.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.87
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]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
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
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate (CID 3035673) is 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is RPIZQTCVTPOZFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c14-12(10-11-6-2-1-3-7-11)13(16)17-9-5-4-8-15/h1-3,6-7,12,15H,4-5,8-10,14H2/t12-/m0/s1.
What are the key properties of 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate?
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 3035673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).