2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C12H18N2O3 — CID 139681701

IUPAC2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(N)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,14)17-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7,13-14H2,1-2H3/t10-/m0/s1
InChIKeyPGZAXBUJMGINEP-JTQLQIEISA-N
MW238.29 g/mol
LogP0.50
Rot. Bonds4

About 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 139681701) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID139681701
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(N)OC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(2,14)17-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7,13-14H2,1-2H3/t10-/m0/s1
InChIKeyPGZAXBUJMGINEP-JTQLQIEISA-N
XLogP0.50
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 115942247
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
CID 160747680
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 139681701) is 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is CC(C)(N)OC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is PGZAXBUJMGINEP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,14)17-11(16)10(13)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7,13-14H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 238.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 139681701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).