methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate

C20H23NO5 — CID 561615

IUPACmethyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(C(C)NC(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C20H23NO5/c1-14(21-20(24)26-13-15-9-5-3-6-10-15)17(19(23)25-2)18(22)16-11-7-4-8-12-16/h3-12,14,17-18,22H,13H2,1-2H3,(H,21,24)
InChIKeyPUKICZWQCCBZCO-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate

methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 561615) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID561615
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(C(C)NC(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C20H23NO5/c1-14(21-20(24)26-13-15-9-5-3-6-10-15)17(19(23)25-2)18(22)16-11-7-4-8-12-16/h3-12,14,17-18,22H,13H2,1-2H3,(H,21,24)
InChIKeyPUKICZWQCCBZCO-UHFFFAOYSA-N
XLogP2.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate (CID 561615) is methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(C(C)NC(=O)OCc1ccccc1)C(O)c1ccccc1.
What is the InChIKey of methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PUKICZWQCCBZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(21-20(24)26-13-15-9-5-3-6-10-15)17(19(23)25-2)18(22)16-11-7-4-8-12-16/h3-12,14,17-18,22H,13H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate?
methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 357.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(phenyl)methyl]-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 561615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).