(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H20N2O6 — CID 168701474

IUPAC(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN1CC(O)CC1=O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)13-8(10(17)18)6-14-5-7(15)4-9(14)16/h7-8,15H,4-6H2,1-3H3,(H,13,19)(H,17,18)/t7?,8-/m0/s1
InChIKeyFIRDDDIRUPKHGM-MQWKRIRWSA-N
MW288.30 g/mol
LogP-0.44
Rot. Bonds4

About (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 168701474) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID168701474
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CN1CC(O)CC1=O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)13-8(10(17)18)6-14-5-7(15)4-9(14)16/h7-8,15H,4-6H2,1-3H3,(H,13,19)(H,17,18)/t7?,8-/m0/s1
InChIKeyFIRDDDIRUPKHGM-MQWKRIRWSA-N
XLogP-0.44
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168661576
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
(2S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168674691
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 168713093
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
(3S)-4-(2-methyl-5-oxothiomorpholin-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66969828
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
2-acetamido-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511158
(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166466438
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 168701474) is (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CN1CC(O)CC1=O)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FIRDDDIRUPKHGM-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-12(2,3)20-11(19)13-8(10(17)18)6-14-5-7(15)4-9(14)16/h7-8,15H,4-6H2,1-3H3,(H,13,19)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 168701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).