(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid

C13H27NO3 — CID 178049603

IUPAC(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
SMILESCC(C)C(C)(C)CC(C)(C)OC[C@H](N)C(=O)O
InChIInChI=1S/C13H27NO3/c1-9(2)12(3,4)8-13(5,6)17-7-10(14)11(15)16/h9-10H,7-8,14H2,1-6H3,(H,15,16)/t10-/m0/s1
InChIKeyUVJCYRBEAXJFBS-JTQLQIEISA-N
MW245.36 g/mol
LogP2.27
Rot. Bonds7

About (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid

(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid (PubChem CID 178049603) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
PubChem CID178049603
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid
SMILESCC(C)C(C)(C)CC(C)(C)OC[C@H](N)C(=O)O
InChIInChI=1S/C13H27NO3/c1-9(2)12(3,4)8-13(5,6)17-7-10(14)11(15)16/h9-10H,7-8,14H2,1-6H3,(H,15,16)/t10-/m0/s1
InChIKeyUVJCYRBEAXJFBS-JTQLQIEISA-N
XLogP2.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
CID 160898573
2-(2,2,3-trimethylbutyl)propanedioic acid
CID 174849631
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-amino-3-(1-aminopropoxy)propanoic acid
CID 87227256
2-amino-4,4,6,6,8-pentamethylnonanoic acid
CID 145315535
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
2-amino-3-methylsulfanyloxypropanoic acid
CID 123638438
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid (CID 178049603) is (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid is CC(C)C(C)(C)CC(C)(C)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid?
The InChIKey is UVJCYRBEAXJFBS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27NO3/c1-9(2)12(3,4)8-13(5,6)17-7-10(14)11(15)16/h9-10H,7-8,14H2,1-6H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid?
(2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid has a molecular weight of 245.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,4,4,5-tetramethylhexan-2-yloxy)propanoic acid is sourced from PubChem (CID 178049603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).