[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid

C11H16N2O3 — CID 22838476

IUPAC[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid
SMILESNCC(O)C[C@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C11H16N2O3/c12-7-9(14)6-10(13-11(15)16)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7,12H2,(H,15,16)/t9?,10-/m0/s1
InChIKeyPKAMZTWFQAFIGC-AXDSSHIGSA-N
MW224.26 g/mol
LogP0.70
Rot. Bonds5

About [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid

[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid (PubChem CID 22838476) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid
PubChem CID22838476
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid
SMILESNCC(O)C[C@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C11H16N2O3/c12-7-9(14)6-10(13-11(15)16)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7,12H2,(H,15,16)/t9?,10-/m0/s1
InChIKeyPKAMZTWFQAFIGC-AXDSSHIGSA-N
XLogP0.70
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid?
The IUPAC name of [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid (CID 22838476) is [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid.
What is the SMILES notation for [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid?
The canonical SMILES for [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid is NCC(O)C[C@H](NC(=O)O)c1ccccc1.
What is the InChIKey of [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid?
The InChIKey is PKAMZTWFQAFIGC-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-7-9(14)6-10(13-11(15)16)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7,12H2,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid?
[(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid has a molecular weight of 224.26 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-amino-3-hydroxy-1-phenylbutyl]carbamic acid is sourced from PubChem (CID 22838476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).