[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate

C18H27NO5 — CID 91466228

IUPAC[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc([C@@H](CN)OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C18H27NO5/c1-17(2,3)15(21)23-13-9-11(7-8-12(13)20)14(10-19)24-16(22)18(4,5)6/h7-9,14,20H,10,19H2,1-6H3/t14-/m1/s1
InChIKeyMEPYWONCESLVEB-CQSZACIVSA-N
MW337.42 g/mol
LogP2.93
Rot. Bonds4

About [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate

[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate (PubChem CID 91466228) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
PubChem CID91466228
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc([C@@H](CN)OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C18H27NO5/c1-17(2,3)15(21)23-13-9-11(7-8-12(13)20)14(10-19)24-16(22)18(4,5)6/h7-9,14,20H,10,19H2,1-6H3/t14-/m1/s1
InChIKeyMEPYWONCESLVEB-CQSZACIVSA-N
XLogP2.93
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 90785100
[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
CID 129105717
4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 166722013
4-(2-amino-1-methoxyethyl)benzene-1,2-diol
CID 54042907
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70624030
tert-butyl N-[2-amino-1-(4-hydroxy-3-methoxyphenyl)ethyl]-N-methylcarbamate
CID 82023522
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 70624029
[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
CID 138399567
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 88754012
4-[(1R)-1,2-diaminoethyl]-2-methoxyphenol;hydrochloride
CID 171222633
[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate
CID 139260612
4-[(1R)-2-amino-1-hydroxyethyl]-2-(1-hydroxyethoxy)phenol
CID 70003904

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate (CID 91466228) is [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc([C@@H](CN)OC(=O)C(C)(C)C)ccc1O.
What is the InChIKey of [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is MEPYWONCESLVEB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO5/c1-17(2,3)15(21)23-13-9-11(7-8-12(13)20)14(10-19)24-16(22)18(4,5)6/h7-9,14,20H,10,19H2,1-6H3/t14-/m1/s1.
What are the key properties of [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 337.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91466228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).