[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate

C12H16N2O5 — CID 175392655

IUPAC[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
SMILESCCOC(=O)ONC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(17)19-14-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,2,7,13H2,1H3,(H,14,16)
InChIKeyRNSGPLMSUXRWEK-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.47
Rot. Bonds4

About [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate

[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate (PubChem CID 175392655) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate.

Molecular Properties

Compound Name[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
PubChem CID175392655
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate
SMILESCCOC(=O)ONC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C12H16N2O5/c1-2-18-12(17)19-14-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,2,7,13H2,1H3,(H,14,16)
InChIKeyRNSGPLMSUXRWEK-UHFFFAOYSA-N
XLogP0.47
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 76905411
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methoxypropan-2-yl)propanamide
CID 61148762
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
2-amino-3-(4-hydroxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 76892661
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
ethyl (2R,4S)-4-amino-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-3-oxopentanoate
CID 140570565
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638

Frequently Asked Questions

What is the IUPAC name of [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate?
The IUPAC name of [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate (CID 175392655) is [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate.
What is the SMILES notation for [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate?
The canonical SMILES for [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate is CCOC(=O)ONC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate?
The InChIKey is RNSGPLMSUXRWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-18-12(17)19-14-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,2,7,13H2,1H3,(H,14,16).
What are the key properties of [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate?
[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate has a molecular weight of 268.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-3-(4-hydroxyphenyl)propanoyl]amino] ethyl carbonate is sourced from PubChem (CID 175392655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).