(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C17H33NO5Si — CID 58604476

IUPAC(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CC[C@@](CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO5Si/c1-10-11-17(13(19)20,18-14(21)23-15(2,3)4)12-22-24(8,9)16(5,6)7/h10H,1,11-12H2,2-9H3,(H,18,21)(H,19,20)/t17-/m0/s1
InChIKeyJZMWNBVOPAZKLT-KRWDZBQOSA-N
MW359.54 g/mol
LogP3.93
Rot. Bonds7

About (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 58604476) has the molecular formula C17H33NO5Si and a molecular weight of 359.54 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID58604476
Molecular FormulaC17H33NO5Si
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CC[C@@](CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H33NO5Si/c1-10-11-17(13(19)20,18-14(21)23-15(2,3)4)12-22-24(8,9)16(5,6)7/h10H,1,11-12H2,2-9H3,(H,18,21)(H,19,20)/t17-/m0/s1
InChIKeyJZMWNBVOPAZKLT-KRWDZBQOSA-N
XLogP3.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropan-2-yl]carbamate
CID 74079206
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)pent-4-enoate
CID 11044337
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
tert-butyl N-[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-prop-2-enoxypropan-2-yl]carbamate
CID 175984659
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
tert-butyl N-[(3R,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methylhept-6-en-3-yl]carbamate
CID 140693338
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833176
methyl 2-methyl-2-[[(2R)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061932
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 86629066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 58604476) is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=CC[C@@](CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is JZMWNBVOPAZKLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H33NO5Si/c1-10-11-17(13(19)20,18-14(21)23-15(2,3)4)12-22-24(8,9)16(5,6)7/h10H,1,11-12H2,2-9H3,(H,18,21)(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 359.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 58604476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).