methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate

C17H19NO4 — CID 10968626

IUPACmethyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NO
InChIInChI=1S/C17H19NO4/c1-21-17(19)16(18-20)11-13-7-9-15(10-8-13)22-12-14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyZQULGGGENFONQY-INIZCTEOSA-N
MW301.34 g/mol
LogP2.33
Rot. Bonds7

About methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 10968626) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID10968626
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NO
InChIInChI=1S/C17H19NO4/c1-21-17(19)16(18-20)11-13-7-9-15(10-8-13)22-12-14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-/m0/s1
InChIKeyZQULGGGENFONQY-INIZCTEOSA-N
XLogP2.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate (CID 10968626) is methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NO.
What is the InChIKey of methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is ZQULGGGENFONQY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-21-17(19)16(18-20)11-13-7-9-15(10-8-13)22-12-14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 301.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 10968626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).