methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

C12H23NO4 — CID 141040791

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)13(8-7-10(14)16-6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyAGKIMMLFTHLXAD-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (PubChem CID 141040791) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
PubChem CID141040791
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO4/c1-9(2)13(8-7-10(14)16-6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyAGKIMMLFTHLXAD-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 174810655
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175494223
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245904
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 175494241
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-[2-[(3-methoxycyclobutyl)amino]ethyl]-N-propan-2-ylcarbamate
CID 107246003
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
tert-butyl N-[2-(octylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (CID 141040791) is methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is COC(=O)CCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The InChIKey is AGKIMMLFTHLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)13(8-7-10(14)16-6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate has a molecular weight of 245.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 141040791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).