3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid

C12H22N2O5 — CID 87252145

IUPAC3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid
SMILESCCNC(CN(C(C)=O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-6-13-9(10(16)17)7-14(8(2)15)11(18)19-12(3,4)5/h9,13H,6-7H2,1-5H3,(H,16,17)
InChIKeyZSNIOLSKQHFUON-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.83
Rot. Bonds5

About 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid

3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid (PubChem CID 87252145) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid
PubChem CID87252145
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid
SMILESCCNC(CN(C(C)=O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-6-13-9(10(16)17)7-14(8(2)15)11(18)19-12(3,4)5/h9,13H,6-7H2,1-5H3,(H,16,17)
InChIKeyZSNIOLSKQHFUON-UHFFFAOYSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
CID 107242134
(2S)-2-(ethylamino)-3-methoxypropanoic acid
CID 149367077
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
acetic acid;2-(ethylamino)-3-hydroxypropanoic acid
CID 87797197
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
CID 170277244
tert-butyl N-methoxycarbonyl-N-(2-methylbutyl)carbamate
CID 87525206
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
3-[2-(dimethylamino)ethyl-methylamino]-2-(ethylamino)propanoic acid
CID 63699097
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
tert-butyl N-[3-[bis(ethylamino)methylideneamino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117817

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid?
The IUPAC name of 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid (CID 87252145) is 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid is CCNC(CN(C(C)=O)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid?
The InChIKey is ZSNIOLSKQHFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-6-13-9(10(16)17)7-14(8(2)15)11(18)19-12(3,4)5/h9,13H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid?
3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid is sourced from PubChem (CID 87252145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).