ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

C15H32N2O5 — CID 172608163

IUPACethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESC.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5.C2H6.CH4/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5;1-2;/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16);1-2H3;1H4
InChIKeyQOOCLEBGVDCWTB-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.40
Rot. Bonds5

About ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid

ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (PubChem CID 172608163) has the molecular formula C15H32N2O5 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Nameethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
PubChem CID172608163
Molecular FormulaC15H32N2O5
Molecular Weight320.43 g/mol
Exact Mass320.23
IUPAC Nameethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
SMILESC.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N2O5.C2H6.CH4/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5;1-2;/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16);1-2H3;1H4
InChIKeyQOOCLEBGVDCWTB-UHFFFAOYSA-N
XLogP2.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid with MolForge

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Related Compounds

tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The IUPAC name of ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid (CID 172608163) is ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid.
What is the SMILES notation for ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The canonical SMILES for ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is C.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)O.
What is the InChIKey of ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
The InChIKey is QOOCLEBGVDCWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5.C2H6.CH4/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5;1-2;/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16);1-2H3;1H4.
What are the key properties of ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid?
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid has a molecular weight of 320.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid is sourced from PubChem (CID 172608163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).