(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid

C16H25NO4 — CID 166696392

IUPAC(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CNC(O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-11(12-8-6-5-7-9-12)13(14(18)19)10-17-15(20)21-16(2,3)4/h5-9,11,13,15,17,20H,10H2,1-4H3,(H,18,19)/t11-,13+,15?/m0/s1
InChIKeyLOIJHYNTNLSBDB-OZDYYWIQSA-N
MW295.38 g/mol
LogP2.17
Rot. Bonds7

About (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid

(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid (PubChem CID 166696392) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid
PubChem CID166696392
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid
SMILESC[C@@H](c1ccccc1)[C@@H](CNC(O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H25NO4/c1-11(12-8-6-5-7-9-12)13(14(18)19)10-17-15(20)21-16(2,3)4/h5-9,11,13,15,17,20H,10H2,1-4H3,(H,18,19)/t11-,13+,15?/m0/s1
InChIKeyLOIJHYNTNLSBDB-OZDYYWIQSA-N
XLogP2.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]methyl]-3-phenylbutanoic acid
CID 166684702
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
2-(aminomethyl)-3-phenylbutanoic acid
CID 69267267
2-(1-phenylethyl)butanedioic acid
CID 2837676
chloromethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-phenylbutanoate
CID 142462213
tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
CID 11781293
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid?
The IUPAC name of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid (CID 166696392) is (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid is C[C@@H](c1ccccc1)[C@@H](CNC(O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid?
The InChIKey is LOIJHYNTNLSBDB-OZDYYWIQSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(12-8-6-5-7-9-12)13(14(18)19)10-17-15(20)21-16(2,3)4/h5-9,11,13,15,17,20H,10H2,1-4H3,(H,18,19)/t11-,13+,15?/m0/s1.
What are the key properties of (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid?
(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid is sourced from PubChem (CID 166696392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).