ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate

C21H39NO6 — CID 175521717

IUPACethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
SMILESCCCCCCC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C21H39NO6/c1-8-10-11-12-13-16(18(23)26-9-2)14-27-19(24)17(15(3)4)22-20(25)28-21(5,6)7/h15-17H,8-14H2,1-7H3,(H,22,25)/t16?,17-/m0/s1
InChIKeyMFVSHLPTWGDSRH-DJNXLDHESA-N
MW401.54 g/mol
LogP4.23
Rot. Bonds12

About ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate

ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate (PubChem CID 175521717) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
PubChem CID175521717
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Nameethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
SMILESCCCCCCC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C21H39NO6/c1-8-10-11-12-13-16(18(23)26-9-2)14-27-19(24)17(15(3)4)22-20(25)28-21(5,6)7/h15-17H,8-14H2,1-7H3,(H,22,25)/t16?,17-/m0/s1
InChIKeyMFVSHLPTWGDSRH-DJNXLDHESA-N
XLogP4.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.23
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'}

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Related Compounds

pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
CID 54479661
2-(1-chloroethoxycarbonyloxy)propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172701864
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate?
The IUPAC name of ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate (CID 175521717) is ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate.
What is the SMILES notation for ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate?
The canonical SMILES for ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate is CCCCCCC(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate?
The InChIKey is MFVSHLPTWGDSRH-DJNXLDHESA-N. The full InChI is InChI=1S/C21H39NO6/c1-8-10-11-12-13-16(18(23)26-9-2)14-27-19(24)17(15(3)4)22-20(25)28-21(5,6)7/h15-17H,8-14H2,1-7H3,(H,22,25)/t16?,17-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate?
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate has a molecular weight of 401.54 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate is sourced from PubChem (CID 175521717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).