benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C18H19NO5 — CID 562178

IUPACbenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)
InChIKeyMHHDPGHZHFJLBZ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.02
Rot. Bonds7

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

benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 562178) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID562178
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namebenzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)
InChIKeyMHHDPGHZHFJLBZ-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 562178) is benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MHHDPGHZHFJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22).
What are the key properties of benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 329.35 g/mol, XLogP of 2.02, 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)propanoate is sourced from PubChem (CID 562178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).