(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C23H38N2O6Si — CID 5494390

IUPAC(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C23H38N2O6Si/c1-16(2)12-19(22(27)25-20(23(28)29)13-17(3)4)14-32(30,31)15-24-21(26)11-10-18-8-6-5-7-9-18/h5-9,16-17,19-20,30-31H,10-15H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyWQWQCIBJEALKNR-ANYOKISRSA-N
MW466.65 g/mol
LogP1.98
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 5494390) has the molecular formula C23H38N2O6Si and a molecular weight of 466.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID5494390
Molecular FormulaC23H38N2O6Si
Molecular Weight466.65 g/mol
Exact Mass466.25
IUPAC Name(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C23H38N2O6Si/c1-16(2)12-19(22(27)25-20(23(28)29)13-17(3)4)14-32(30,31)15-24-21(26)11-10-18-8-6-5-7-9-18/h5-9,16-17,19-20,30-31H,10-15H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t19?,20-/m0/s1
InChIKeyWQWQCIBJEALKNR-ANYOKISRSA-N
XLogP1.98
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 166903677
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695545
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 5494390) is (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WQWQCIBJEALKNR-ANYOKISRSA-N. The full InChI is InChI=1S/C23H38N2O6Si/c1-16(2)12-19(22(27)25-20(23(28)29)13-17(3)4)14-32(30,31)15-24-21(26)11-10-18-8-6-5-7-9-18/h5-9,16-17,19-20,30-31H,10-15H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 466.65 g/mol, XLogP of 1.98, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]methyl]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 5494390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).