(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid

C13H19NO6Si — CID 154730946

IUPAC(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O[SiH](CO)CO)cc1)C(=O)O
InChIInChI=1S/C13H19NO6Si/c1-9(17)14-12(13(18)19)6-10-2-4-11(5-3-10)20-21(7-15)8-16/h2-5,12,15-16,21H,6-8H2,1H3,(H,14,17)(H,18,19)/t12-/m0/s1
InChIKeyQUZHVBYUUJXYPP-LBPRGKRZSA-N
MW313.38 g/mol
LogP-1.02
Rot. Bonds8

About (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid (PubChem CID 154730946) has the molecular formula C13H19NO6Si and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
PubChem CID154730946
Molecular FormulaC13H19NO6Si
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O[SiH](CO)CO)cc1)C(=O)O
InChIInChI=1S/C13H19NO6Si/c1-9(17)14-12(13(18)19)6-10-2-4-11(5-3-10)20-21(7-15)8-16/h2-5,12,15-16,21H,6-8H2,1H3,(H,14,17)(H,18,19)/t12-/m0/s1
InChIKeyQUZHVBYUUJXYPP-LBPRGKRZSA-N
XLogP-1.02
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
2-acetamido-3-[4-(2,2,4,4-tetramethylpentanoyloxy)phenyl]propanoic acid
CID 67949353
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid (CID 154730946) is (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(O[SiH](CO)CO)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid?
The InChIKey is QUZHVBYUUJXYPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO6Si/c1-9(17)14-12(13(18)19)6-10-2-4-11(5-3-10)20-21(7-15)8-16/h2-5,12,15-16,21H,6-8H2,1H3,(H,14,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of -1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid is sourced from PubChem (CID 154730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).