chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate

C21H30ClNO6 — CID 23387570

IUPACchloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(C)(C)C(=O)OCCl
InChIInChI=1S/C21H30ClNO6/c1-15(2)17(23-20(26)28-13-16-9-6-5-7-10-16)18(24)27-12-8-11-21(3,4)19(25)29-14-22/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyIBXWPAPGWWFGDE-KRWDZBQOSA-N
MW427.93 g/mol
LogP4.03
Rot. Bonds11

About chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate

chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate (PubChem CID 23387570) has the molecular formula C21H30ClNO6 and a molecular weight of 427.93 g/mol. Its IUPAC name is chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate.

Molecular Properties

Compound Namechloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
PubChem CID23387570
Molecular FormulaC21H30ClNO6
Molecular Weight427.93 g/mol
Exact Mass427.18
IUPAC Namechloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(C)(C)C(=O)OCCl
InChIInChI=1S/C21H30ClNO6/c1-15(2)17(23-20(26)28-13-16-9-6-5-7-10-16)18(24)27-12-8-11-21(3,4)19(25)29-14-22/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyIBXWPAPGWWFGDE-KRWDZBQOSA-N
XLogP4.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.03
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

(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387549
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
iodomethyl 2-methyl-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxymethyl]propanoate
CID 154374576
(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 23387519
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The IUPAC name of chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate (CID 23387570) is chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate.
What is the SMILES notation for chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The canonical SMILES for chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCC(C)(C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
The InChIKey is IBXWPAPGWWFGDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30ClNO6/c1-15(2)17(23-20(26)28-13-16-9-6-5-7-10-16)18(24)27-12-8-11-21(3,4)19(25)29-14-22/h5-7,9-10,15,17H,8,11-14H2,1-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate?
chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate has a molecular weight of 427.93 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate is sourced from PubChem (CID 23387570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).