2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate

C17H26N2O5 — CID 101136611

IUPAC2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-13(20)14(9-12)23-3/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/t11-,16-/m0/s1
InChIKeyUIEYJKXUFYSGRR-ZBEGNZNMSA-N
MW338.40 g/mol
LogP0.98
Rot. Bonds9

About 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate

2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 101136611) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID101136611
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-13(20)14(9-12)23-3/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/t11-,16-/m0/s1
InChIKeyUIEYJKXUFYSGRR-ZBEGNZNMSA-N
XLogP0.98
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methoxybenzoyl)amino]ethyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136608
3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium
CID 71597495
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
N-(2-methoxyethyl)-2-(4-methoxy-3-propan-2-ylphenyl)acetamide
CID 110767573
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
2-(4-hydroxy-3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 71598518
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
N-(2-aminoethyl)-2-(3-methoxy-4-methylphenyl)acetamide;hydrochloride
CID 119383063
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate (CID 101136611) is 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(O)c(OC)c1.
What is the InChIKey of 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is UIEYJKXUFYSGRR-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-13(20)14(9-12)23-3/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/t11-,16-/m0/s1.
What are the key properties of 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate?
2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 338.40 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 101136611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).