2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride

C24H49Cl2N3O8Si — CID 163669643

IUPAC2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESC.CC(=O)CN.CNC(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)CCC(=O)O)CC1.C[Si](C)(C)Cl.Cl.NCC(=O)O
InChIInChI=1S/C15H23NO5.C3H9ClSi.C3H7NO.C2H5NO2.CH4.ClH/c1-15(12(17)6-7-13(18)19)9-4-3-5-11(8-10-15)21-14(20)16-2;1-5(2,3)4;1-3(5)2-4;3-1-2(4)5;;/h3,5,11H,4,6-10H2,1-2H3,(H,16,20)(H,18,19);1-3H3;2,4H2,1H3;1,3H2,(H,4,5);1H4;1H/b5-3-;;;;;/t11-,15+;;;;;/m0...../s1
InChIKeyAPYNVLPXBLTAAQ-SKBLUGGZSA-N
MW606.66 g/mol
LogP3.96
Rot. Bonds7

About 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride

2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride (PubChem CID 163669643) has the molecular formula C24H49Cl2N3O8Si and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride
PubChem CID163669643
Molecular FormulaC24H49Cl2N3O8Si
Molecular Weight606.66 g/mol
Exact Mass605.27
IUPAC Name2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride
SMILESC.CC(=O)CN.CNC(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)CCC(=O)O)CC1.C[Si](C)(C)Cl.Cl.NCC(=O)O
InChIInChI=1S/C15H23NO5.C3H9ClSi.C3H7NO.C2H5NO2.CH4.ClH/c1-15(12(17)6-7-13(18)19)9-4-3-5-11(8-10-15)21-14(20)16-2;1-5(2,3)4;1-3(5)2-4;3-1-2(4)5;;/h3,5,11H,4,6-10H2,1-2H3,(H,16,20)(H,18,19);1-3H3;2,4H2,1H3;1,3H2,(H,4,5);1H4;1H/b5-3-;;;;;/t11-,15+;;;;;/m0...../s1
InChIKeyAPYNVLPXBLTAAQ-SKBLUGGZSA-N
XLogP3.96
TPSA199.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride (CID 163669643) is 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride is C.CC(=O)CN.CNC(=O)O[C@H]1/C=C\CC[C@@](C)(C(=O)CCC(=O)O)CC1.C[Si](C)(C)Cl.Cl.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride?
The InChIKey is APYNVLPXBLTAAQ-SKBLUGGZSA-N. The full InChI is InChI=1S/C15H23NO5.C3H9ClSi.C3H7NO.C2H5NO2.CH4.ClH/c1-15(12(17)6-7-13(18)19)9-4-3-5-11(8-10-15)21-14(20)16-2;1-5(2,3)4;1-3(5)2-4;3-1-2(4)5;;/h3,5,11H,4,6-10H2,1-2H3,(H,16,20)(H,18,19);1-3H3;2,4H2,1H3;1,3H2,(H,4,5);1H4;1H/b5-3-;;;;;/t11-,15+;;;;;/m0...../s1.
What are the key properties of 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride?
2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride has a molecular weight of 606.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;1-aminopropan-2-one;chloro(trimethyl)silane;methane;4-[(1R,4E,6R)-1-methyl-6-(methylcarbamoyloxy)cyclooct-4-en-1-yl]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 163669643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).