(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C13H19N3O7 — CID 68772485

IUPAC(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[H]/N=C(\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H19N3O7/c1-13(2,3)22-12(21)15-7(11(19)20)6-8(14)23-16-9(17)4-5-10(16)18/h7,14H,4-6H2,1-3H3,(H,15,21)(H,19,20)/b14-8+/t7-/m0/s1
InChIKeyBJUAJSMTUVSCOU-FEAFQJFKSA-N
MW329.31 g/mol
LogP0.41
Rot. Bonds5

About (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68772485) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68772485
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILES[H]/N=C(\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H19N3O7/c1-13(2,3)22-12(21)15-7(11(19)20)6-8(14)23-16-9(17)4-5-10(16)18/h7,14H,4-6H2,1-3H3,(H,15,21)(H,19,20)/b14-8+/t7-/m0/s1
InChIKeyBJUAJSMTUVSCOU-FEAFQJFKSA-N
XLogP0.41
TPSA146.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-3-[[(2R)-3-(2,5-dioxopyrrolidin-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 99647968
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoate
CID 162190830
(2,5-dioxopyrrolidin-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 148551899
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoate
CID 23002661
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 129183169
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68772485) is (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is [H]/N=C(\C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ON1C(=O)CCC1=O.
What is the InChIKey of (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is BJUAJSMTUVSCOU-FEAFQJFKSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-13(2,3)22-12(21)15-7(11(19)20)6-8(14)23-16-9(17)4-5-10(16)18/h7,14H,4-6H2,1-3H3,(H,15,21)(H,19,20)/b14-8+/t7-/m0/s1.
What are the key properties of (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 329.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68772485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).