3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid

C12H15NO5 — CID 11118576

IUPAC3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CC(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c14-10(6-11(15)16)7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)
InChIKeyFHBQZMZFAJJFDA-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.75
Rot. Bonds6

About 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid

3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 11118576) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID11118576
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CC(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO5/c14-10(6-11(15)16)7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)
InChIKeyFHBQZMZFAJJFDA-UHFFFAOYSA-N
XLogP0.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid (CID 11118576) is 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)CC(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FHBQZMZFAJJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c14-10(6-11(15)16)7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16).
What are the key properties of 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid?
3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 11118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).