[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate

C17H26N2O5 — CID 175864999

IUPAC[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
SMILESCOc1cccc(OC(=O)C(N)C(C)C)c1OC(=O)C(N)C(C)C
InChIInChI=1S/C17H26N2O5/c1-9(2)13(18)16(20)23-12-8-6-7-11(22-5)15(12)24-17(21)14(19)10(3)4/h6-10,13-14H,18-19H2,1-5H3
InChIKeyJNTAXUIXTQOXNN-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.47
Rot. Bonds7

About [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate

[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate (PubChem CID 175864999) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
PubChem CID175864999
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate
SMILESCOc1cccc(OC(=O)C(N)C(C)C)c1OC(=O)C(N)C(C)C
InChIInChI=1S/C17H26N2O5/c1-9(2)13(18)16(20)23-12-8-6-7-11(22-5)15(12)24-17(21)14(19)10(3)4/h6-10,13-14H,18-19H2,1-5H3
InChIKeyJNTAXUIXTQOXNN-UHFFFAOYSA-N
XLogP1.47
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
(2,6-dimethoxyphenyl) (2R)-2-[bis(2-methoxyethyl)amino]-3-methylbutanoate
CID 101146490
(2,6-dimethoxyphenyl) 2-(diethylamino)propanoate;hydrochloride
CID 74069880
(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 14100498
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721494
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate (CID 175864999) is [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate is COc1cccc(OC(=O)C(N)C(C)C)c1OC(=O)C(N)C(C)C.
What is the InChIKey of [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate?
The InChIKey is JNTAXUIXTQOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-9(2)13(18)16(20)23-12-8-6-7-11(22-5)15(12)24-17(21)14(19)10(3)4/h6-10,13-14H,18-19H2,1-5H3.
What are the key properties of [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate?
[2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate has a molecular weight of 338.40 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 175864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).