(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C15H23N5O6 — CID 140607704

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H23N5O6/c1-15(2,3)25-14(24)18-10(6-4-5-9-17-19-16)13(23)26-20-11(21)7-8-12(20)22/h10H,4-9H2,1-3H3,(H,18,24)/t10-/m0/s1
InChIKeyDOKAQDNMFNWIOP-JTQLQIEISA-N
MW369.38 g/mol
LogP1.97
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 140607704) has the molecular formula C15H23N5O6 and a molecular weight of 369.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID140607704
Molecular FormulaC15H23N5O6
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H23N5O6/c1-15(2,3)25-14(24)18-10(6-4-5-9-17-19-16)13(23)26-20-11(21)7-8-12(20)22/h10H,4-9H2,1-3H3,(H,18,24)/t10-/m0/s1
InChIKeyDOKAQDNMFNWIOP-JTQLQIEISA-N
XLogP1.97
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 59709136
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
(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) (2S)-6-azido-2-[(4-benzoylbenzoyl)amino]hexanoate
CID 101483542
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoate
CID 58668212
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
(2,5-dioxopyrrolidin-1-yl) (2S)-6-(diaminomethylideneamino)-2-(propanoylamino)hexanoate
CID 139351749
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 140607704) is (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is DOKAQDNMFNWIOP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N5O6/c1-15(2,3)25-14(24)18-10(6-4-5-9-17-19-16)13(23)26-20-11(21)7-8-12(20)22/h10H,4-9H2,1-3H3,(H,18,24)/t10-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 369.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 140607704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).