methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate

C11H22N2O4 — CID 87344948

IUPACmethyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate
SMILESCCN(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H22N2O4/c1-7-13(8(2)9(14)16-6)12-10(15)17-11(3,4)5/h8H,7H2,1-6H3,(H,12,15)/t8-/m0/s1
InChIKeyMCJLZOCRCFXVGE-QMMMGPOBSA-N
MW246.31 g/mol
LogP1.31
Rot. Bonds4

About methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate

methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate (PubChem CID 87344948) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate
PubChem CID87344948
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namemethyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate
SMILESCCN(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H22N2O4/c1-7-13(8(2)9(14)16-6)12-10(15)17-11(3,4)5/h8H,7H2,1-6H3,(H,12,15)/t8-/m0/s1
InChIKeyMCJLZOCRCFXVGE-QMMMGPOBSA-N
XLogP1.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 105492435
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl 2-[ethyl(propan-2-yl)amino]propanoate
CID 64689549
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl 3-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-methylbutanoate
CID 79397397
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate?
The IUPAC name of methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate (CID 87344948) is methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate is CCN(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate?
The InChIKey is MCJLZOCRCFXVGE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7-13(8(2)9(14)16-6)12-10(15)17-11(3,4)5/h8H,7H2,1-6H3,(H,12,15)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate?
methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate has a molecular weight of 246.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoate is sourced from PubChem (CID 87344948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).