(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid

C12H20N2O5 — CID 134817307

IUPAC(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC(NC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O5/c1-7(10(16)17)14-6-8(5-9(14)15)13-11(18)19-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,18)(H,16,17)/t7-,8?/m0/s1
InChIKeyCYTYYYDNPYXXOF-JAMMHHFISA-N
MW272.30 g/mol
LogP0.59
Rot. Bonds3

About (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 134817307) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID134817307
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CC(NC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C12H20N2O5/c1-7(10(16)17)14-6-8(5-9(14)15)13-11(18)19-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,18)(H,16,17)/t7-,8?/m0/s1
InChIKeyCYTYYYDNPYXXOF-JAMMHHFISA-N
XLogP0.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
CID 6992569
N-[N-Boc-D-alaninyl]-D-alanine
CID 86308274
2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
CID 7014901
2-(((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)formamido)acetic acid
CID 7019896
3-(((Tert-butoxy)carbonyl)amino)-1-methylpyrrolidine-3-carboxylic acid
CID 64145859
tert-butyl N-(2,5-dioxopyrrolidin-3-yl)carbamate
CID 71122589
(R)-3-acetamido-2-(tert-butoxycarbonylamino)propanoic acid
CID 45270113
(2S,4R)-4-((tert-butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid
CID 45072314
tert-Butyl (2-oxopyrrolidin-3-yl)carbamate
CID 4198849
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 9994149
(S)-(3-N-Boc-amino-2-oxo-pyrrolidin-1-yl)-acetic acid
CID 10682618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid (CID 134817307) is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CC(NC(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is CYTYYYDNPYXXOF-JAMMHHFISA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7(10(16)17)14-6-8(5-9(14)15)13-11(18)19-12(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,18)(H,16,17)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 134817307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).