(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H21N3O5 — CID 166466438

IUPAC(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN1CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N1
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)13-8(10(17)18)5-7-6-15(4)14-9(7)16/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyWZDSQPWAVDAEDG-MQWKRIRWSA-N
MW287.32 g/mol
LogP-0.05
Rot. Bonds4

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

(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166466438) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID166466438
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN1CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N1
InChIInChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)13-8(10(17)18)5-7-6-15(4)14-9(7)16/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyWZDSQPWAVDAEDG-MQWKRIRWSA-N
XLogP-0.05
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
(2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
CID 175458218
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
(2S)-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 168713093
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid
CID 175904575

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166466438) is (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN1CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N1.
What is the InChIKey of (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WZDSQPWAVDAEDG-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-12(2,3)20-11(19)13-8(10(17)18)5-7-6-15(4)14-9(7)16/h7-8H,5-6H2,1-4H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166466438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).