(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C14H21NO7 — CID 124925604

IUPAC(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C14H21NO7/c1-7(16)10(15-13(20)22-14(2,3)4)12(19)21-11-8(17)5-6-9(11)18/h7,10-11,16H,5-6H2,1-4H3,(H,15,20)/t7-,10+/m1/s1
InChIKeyBOJZLFANENSTQK-XCBNKYQSSA-N
MW315.32 g/mol
LogP0.10
Rot. Bonds4

About (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 124925604) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID124925604
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C(=O)CCC1=O
InChIInChI=1S/C14H21NO7/c1-7(16)10(15-13(20)22-14(2,3)4)12(19)21-11-8(17)5-6-9(11)18/h7,10-11,16H,5-6H2,1-4H3,(H,15,20)/t7-,10+/m1/s1
InChIKeyBOJZLFANENSTQK-XCBNKYQSSA-N
XLogP0.10
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22837234
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 166957872
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(2S,3R)-3-hydroxy-1-oxo-1-pyrrolidin-2-ylbutan-2-yl]carbamate
CID 174380808
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 124925604) is (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BOJZLFANENSTQK-XCBNKYQSSA-N. The full InChI is InChI=1S/C14H21NO7/c1-7(16)10(15-13(20)22-14(2,3)4)12(19)21-11-8(17)5-6-9(11)18/h7,10-11,16H,5-6H2,1-4H3,(H,15,20)/t7-,10+/m1/s1.
What are the key properties of (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 315.32 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 124925604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).