(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid

C13H23NO6Si — CID 173164828

IUPAC(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)ON[C@@H](CCC(=O)O[SiH](CC)CC)C(=O)O
InChIInChI=1S/C13H23NO6Si/c1-5-21(6-2)20-11(15)8-7-10(12(16)17)14-19-13(18)9(3)4/h10,14,21H,3,5-8H2,1-2,4H3,(H,16,17)/t10-/m0/s1
InChIKeyIBTAMDAZAINQLJ-JTQLQIEISA-N
MW317.41 g/mol
LogP1.15
Rot. Bonds10

About (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid

(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid (PubChem CID 173164828) has the molecular formula C13H23NO6Si and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid
PubChem CID173164828
Molecular FormulaC13H23NO6Si
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid
SMILESC=C(C)C(=O)ON[C@@H](CCC(=O)O[SiH](CC)CC)C(=O)O
InChIInChI=1S/C13H23NO6Si/c1-5-21(6-2)20-11(15)8-7-10(12(16)17)14-19-13(18)9(3)4/h10,14,21H,3,5-8H2,1-2,4H3,(H,16,17)/t10-/m0/s1
InChIKeyIBTAMDAZAINQLJ-JTQLQIEISA-N
XLogP1.15
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(2-methylprop-2-enoyloxyamino)hexanoic acid
CID 87574809
(propan-2-ylamino) 2-methylprop-2-enoate
CID 140503807
(2S)-5-methoxy-2-[[(Z)-2-methylpent-2-enoyl]amino]-5-oxopentanoic acid
CID 114004611
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114004624
(2S)-2-[[2-(ethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005133
2-methylprop-2-enoyl butanoate
CID 19018301
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770
(2S)-5-methoxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829317

Frequently Asked Questions

What is the IUPAC name of (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid (CID 173164828) is (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid is C=C(C)C(=O)ON[C@@H](CCC(=O)O[SiH](CC)CC)C(=O)O.
What is the InChIKey of (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid?
The InChIKey is IBTAMDAZAINQLJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO6Si/c1-5-21(6-2)20-11(15)8-7-10(12(16)17)14-19-13(18)9(3)4/h10,14,21H,3,5-8H2,1-2,4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid?
(2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid has a molecular weight of 317.41 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-diethylsilyloxy-2-(2-methylprop-2-enoyloxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 173164828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).