(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid

C17H26N2O8 — CID 95048875

IUPAC(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CC(=O)O)C(=O)O[C@@H]1CC(=O)NC1=O)C(C)(C)C
InChIInChI=1S/C17H26N2O8/c1-16(2,3)19(15(25)27-17(4,5)6)9(7-12(21)22)14(24)26-10-8-11(20)18-13(10)23/h9-10H,7-8H2,1-6H3,(H,21,22)(H,18,20,23)/t9-,10+/m0/s1
InChIKeyRJWYZHDRZJNCSZ-VHSXEESVSA-N
MW386.40 g/mol
LogP0.82
Rot. Bonds5

About (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid

(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 95048875) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID95048875
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](CC(=O)O)C(=O)O[C@@H]1CC(=O)NC1=O)C(C)(C)C
InChIInChI=1S/C17H26N2O8/c1-16(2,3)19(15(25)27-17(4,5)6)9(7-12(21)22)14(24)26-10-8-11(20)18-13(10)23/h9-10H,7-8H2,1-6H3,(H,21,22)(H,18,20,23)/t9-,10+/m0/s1
InChIKeyRJWYZHDRZJNCSZ-VHSXEESVSA-N
XLogP0.82
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22041739
(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
CID 170984053
(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22837234
4-(2,5-dioxopyrrolidin-3-yl)oxy-4-oxobutanoic acid
CID 70525741
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 54552976
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate
CID 67794422
(2,5-dioxopyrrolidin-3-yl) 2-acetamidoacetate
CID 21276654
(2,5-dioxopyrrolidin-3-yl) prop-2-enyl carbonate
CID 68668735
(2,5-dioxopyrrolidin-3-yl) 2-(4-fluorophenyl)propanoate
CID 19102955
(2,5-dioxopyrrolidin-3-yl) propanoate;propanoyl chloride
CID 88721873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 95048875) is (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid is CC(C)(C)OC(=O)N([C@@H](CC(=O)O)C(=O)O[C@@H]1CC(=O)NC1=O)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is RJWYZHDRZJNCSZ-VHSXEESVSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-16(2,3)19(15(25)27-17(4,5)6)9(7-12(21)22)14(24)26-10-8-11(20)18-13(10)23/h9-10H,7-8H2,1-6H3,(H,21,22)(H,18,20,23)/t9-,10+/m0/s1.
What are the key properties of (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid?
(3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 386.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(3R)-2,5-dioxopyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 95048875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).