[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C18H24ClNO6 — CID 68766981

IUPAC[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OCCl
InChIInChI=1S/C18H24ClNO6/c1-13(2)16(17(22)24-10-6-9-15(21)26-12-19)20-18(23)25-11-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWXEWTIGJQRNYHM-INIZCTEOSA-N
MW385.84 g/mol
LogP3.00
Rot. Bonds10

About [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 68766981) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID68766981
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OCCl
InChIInChI=1S/C18H24ClNO6/c1-13(2)16(17(22)24-10-6-9-15(21)26-12-19)20-18(23)25-11-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWXEWTIGJQRNYHM-INIZCTEOSA-N
XLogP3.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387570
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 23387519
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 68766981) is [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(=O)OCCl.
What is the InChIKey of [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WXEWTIGJQRNYHM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-13(2)16(17(22)24-10-6-9-15(21)26-12-19)20-18(23)25-11-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 385.84 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 68766981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).