benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

C19H21NO5 — CID 5033207

IUPACbenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)
InChIKeyVBKUVUJWFDXTMS-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.41
Rot. Bonds7

About benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 5033207) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID5033207
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)
InChIKeyVBKUVUJWFDXTMS-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate 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 benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 5033207) is benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is CC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VBKUVUJWFDXTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23).
What are the key properties of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 343.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 5033207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).