(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide

C13H19N3O4 — CID 106236638

IUPAC(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H19N3O4/c14-11(7-9-1-3-10(17)4-2-9)13(19)16-5-6-20-8-12(15)18/h1-4,11,17H,5-8,14H2,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyWLNGUYAHOSLXIK-NSHDSACASA-N
MW281.31 g/mol
LogP-1.12
Rot. Bonds8

About (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 106236638) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID106236638
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H19N3O4/c14-11(7-9-1-3-10(17)4-2-9)13(19)16-5-6-20-8-12(15)18/h1-4,11,17H,5-8,14H2,(H2,15,18)(H,16,19)/t11-/m0/s1
InChIKeyWLNGUYAHOSLXIK-NSHDSACASA-N
XLogP-1.12
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236520
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-phenylpropanamide
CID 106236678
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2R)-2-amino-N-[3-(cyclopropylmethoxy)propyl]-3-(4-hydroxyphenyl)propanamide
CID 104904734
2-amino-3-(4-hydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 76947546
methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
CID 104904977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide (CID 106236638) is (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide is NC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is WLNGUYAHOSLXIK-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4/c14-11(7-9-1-3-10(17)4-2-9)13(19)16-5-6-20-8-12(15)18/h1-4,11,17H,5-8,14H2,(H2,15,18)(H,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 281.31 g/mol, XLogP of -1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 106236638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).