(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid

C21H35NO4Si — CID 70085517

IUPAC(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H35NO4Si/c1-15(2)18(20(24)25)22-19(23)17(26-27(6,7)21(3,4)5)14-13-16-11-9-8-10-12-16/h8-12,15,17-18H,13-14H2,1-7H3,(H,22,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyAEQDXDXSXKYVBQ-MSOLQXFVSA-N
MW393.60 g/mol
LogP4.24
Rot. Bonds9

About (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 70085517) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID70085517
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Name(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H35NO4Si/c1-15(2)18(20(24)25)22-19(23)17(26-27(6,7)21(3,4)5)14-13-16-11-9-8-10-12-16/h8-12,15,17-18H,13-14H2,1-7H3,(H,22,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyAEQDXDXSXKYVBQ-MSOLQXFVSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
(2S)-2-[(2-tert-butylsulfanyloxy-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 158544493
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentan-3-ol
CID 57308546
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentan-2-ol
CID 67144308
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5-phenylpentyl] acetate
CID 11163883
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-N-methyl-6-phenylhexan-2-amine
CID 25179193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid (CID 70085517) is (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AEQDXDXSXKYVBQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-15(2)18(20(24)25)22-19(23)17(26-27(6,7)21(3,4)5)14-13-16-11-9-8-10-12-16/h8-12,15,17-18H,13-14H2,1-7H3,(H,22,23)(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 393.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70085517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).