(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid

C18H19NO6 — CID 163240313

IUPAC(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid
SMILESO=C(NO[C@H](Cc1ccccc1)C(=O)O)OCCc1ccc(O)cc1
InChIInChI=1S/C18H19NO6/c20-15-8-6-13(7-9-15)10-11-24-18(23)19-25-16(17(21)22)12-14-4-2-1-3-5-14/h1-9,16,20H,10-12H2,(H,19,23)(H,21,22)/t16-/m1/s1
InChIKeyBMHSMAPTLPKBQG-MRXNPFEDSA-N
MW345.35 g/mol
LogP2.29
Rot. Bonds8

About (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid

(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid (PubChem CID 163240313) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid
PubChem CID163240313
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid
SMILESO=C(NO[C@H](Cc1ccccc1)C(=O)O)OCCc1ccc(O)cc1
InChIInChI=1S/C18H19NO6/c20-15-8-6-13(7-9-15)10-11-24-18(23)19-25-16(17(21)22)12-14-4-2-1-3-5-14/h1-9,16,20H,10-12H2,(H,19,23)(H,21,22)/t16-/m1/s1
InChIKeyBMHSMAPTLPKBQG-MRXNPFEDSA-N
XLogP2.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxyphenyl)ethoxycarbonylamino]carbamic acid
CID 66863409
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 22557570
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-phenylethyl 4-hydroxybenzoate
CID 11977778
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
2-(2-phenylethoxycarbonylamino)oxyacetic acid
CID 91667031
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
2-phenylethyl N-carbamoylcarbamate
CID 3027882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid (CID 163240313) is (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid is O=C(NO[C@H](Cc1ccccc1)C(=O)O)OCCc1ccc(O)cc1.
What is the InChIKey of (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid?
The InChIKey is BMHSMAPTLPKBQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO6/c20-15-8-6-13(7-9-15)10-11-24-18(23)19-25-16(17(21)22)12-14-4-2-1-3-5-14/h1-9,16,20H,10-12H2,(H,19,23)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid?
(2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid has a molecular weight of 345.35 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-hydroxyphenyl)ethoxycarbonylamino]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 163240313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).