methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate

C15H30N2O5 — CID 162342994

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O5/c1-14(2,3)21-10-11(12(18)20-7)16-8-9-17-13(19)22-15(4,5)6/h11,16H,8-10H2,1-7H3,(H,17,19)/t11-/m0/s1
InChIKeyIOSDXAFCRZNJCL-NSHDSACASA-N
MW318.41 g/mol
LogP1.46
Rot. Bonds7

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate (PubChem CID 162342994) has the molecular formula C15H30N2O5 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
PubChem CID162342994
Molecular FormulaC15H30N2O5
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O5/c1-14(2,3)21-10-11(12(18)20-7)16-8-9-17-13(19)22-15(4,5)6/h11,16H,8-10H2,1-7H3,(H,17,19)/t11-/m0/s1
InChIKeyIOSDXAFCRZNJCL-NSHDSACASA-N
XLogP1.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate with MolForge

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Related Compounds

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
methyl 2-(ethylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 4204339
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
CID 107241392
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155642918
(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 154124356

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate (CID 162342994) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate is COC(=O)[C@H](COC(C)(C)C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The InChIKey is IOSDXAFCRZNJCL-NSHDSACASA-N. The full InChI is InChI=1S/C15H30N2O5/c1-14(2,3)21-10-11(12(18)20-7)16-8-9-17-13(19)22-15(4,5)6/h11,16H,8-10H2,1-7H3,(H,17,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate has a molecular weight of 318.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate is sourced from PubChem (CID 162342994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).